N-(1-{7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide

• ChemBase ID: 373026
• Molecular Formular: C21H31N5O3S
• Molecular Mass: 433.56754
• Monoisotopic Mass: 433.21476088
• SMILES: c1(n2c(nn1)CCN(CC2)C/C=C/c1ccc(cc1)OC)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCn2c(CC1)nnc2C(C(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C21H31N5O3S/c1-16(2)20(24-30(4,27)28)21-23-22-19-11-13-25(14-15-26(19)21)12-5-6-17-7-9-18(29-3)10-8-17/h5-10,16,20,24H,11-15H2,1-4H3/b6-5+
• InChIKey: VZTRCSUMDNCWGS-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide
• IUPAC Traditional name: N-(1-{7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide
• Synonyms: N-(1-{7-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.891942
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.54307336
• LogD (pH = 7.4): 1.0457127
• Log P: 1.3438485
• Molar Refractivity: 120.4549 cm^3
• Polarizability: 46.264545 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.03
• LOG S: -3.23
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5