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

• ChemBase ID: 354872
• Molecular Formular: C21H33N5O5S
• Molecular Mass: 467.58222
• Monoisotopic Mass: 467.22024018
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc(cc1OC)OC)OC)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: COc1cc(OC)c(c(c1)OC)CN1CCn2c(CC1)nnc2C(C(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C21H33N5O5S/c1-14(2)20(24-32(6,27)28)21-23-22-19-7-8-25(9-10-26(19)21)13-16-17(30-4)11-15(29-3)12-18(16)31-5/h11-12,14,20,24H,7-10,13H2,1-6H3
• InChIKey: ICPBTIURSFBGRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-1-{7-[(2,4,6-trimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)methanesulfonamide
• IUPAC Traditional name: N-(2-methyl-1-{7-[(2,4,6-trimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)methanesulfonamide
• Synonyms: N-{2-methyl-1-[7-(2,4,6-trimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.891006
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.0895543
• LogD (pH = 7.4): 0.27217364
• Log P: 0.4185903
• Molar Refractivity: 123.0627 cm^3
• Polarizability: 47.84144 Å^3
• Polar Surface Area: 107.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 10
• H Donor: 1
• Log P: 0.5
• LOG S: -2.61
• Polar Surface Area: 107.81 Å^2
• Rotatable Bonds: 4