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

• ChemBase ID: 534936
• Molecular Formular: C23H31N5O3S
• Molecular Mass: 457.58894
• Monoisotopic Mass: 457.21476088
• SMILES: c1(n2c(nn1)CCN(Cc1c3c(c(cc1)OC)cccc3)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CCn2c(CC1)nnc2C(C(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C23H31N5O3S/c1-16(2)22(26-32(4,29)30)23-25-24-21-11-12-27(13-14-28(21)23)15-17-9-10-20(31-3)19-8-6-5-7-18(17)19/h5-10,16,22,26H,11-15H2,1-4H3
• InChIKey: PODXVBUZPVYOAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(4-methoxynaphthalen-1-yl)methyl]-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-[(4-methoxynaphthalen-1-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide
• Synonyms: N-(1-{7-[(4-methoxy-1-naphthyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.895007
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6114557
• LogD (pH = 7.4): 1.1307597
• Log P: 1.7234095
• Molar Refractivity: 126.5865 cm^3
• Polarizability: 50.235043 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.59
• LOG S: -3.36
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4