methyl 4-{3-[2-(cyclohexylformamido)ethyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}benzoate

• ChemBase编号: 529462
• 分子式: C24H31N5O4
• 平均质量: 453.53404
• 单一同位素质量: 453.2376045
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(C(=O)c1ccc(C(=O)OC)cc1)CC2
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)N1CCc2n(CC1)c(nn2)CCNC(=O)C1CCCCC1
• InChI: InChI=1S/C24H31N5O4/c1-33-24(32)19-9-7-18(8-10-19)23(31)28-14-12-21-27-26-20(29(21)16-15-28)11-13-25-22(30)17-5-3-2-4-6-17/h7-10,17H,2-6,11-16H2,1H3,(H,25,30)
• InChIKey: BCIMLAIBZSGMCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{3-[2-(cyclohexylformamido)ethyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}benzoate
• IUPAC传统名: methyl 4-{3-[2-(cyclohexylformamido)ethyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}benzoate
• 别名: methyl 4-[(3-{2-[(cyclohexylcarbonyl)amino]ethyl}-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)carbonyl]benzoate

理论计算性质

JChem

• Acid pKa: 15.231865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6508107
• LogD (pH = 7.4): 1.6508924
• Log P: 1.6508934
• 摩尔折射率: 124.8386 cm^3
• 极化性: 46.847828 Å^3
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.01
• LOG S: -5.74
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 6