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

• ChemBase编号: 461536
• 分子式: C23H31N5O3S
• 平均质量: 457.58894
• 单一同位素质量: 457.21476088
• SMILES: c1(n2c(nn1)CCN(C(=O)CSc1ccccc1)CC2)C(NC(=O)C1COCC1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)C(=O)CSc1ccccc1)NC(=O)C1COCC1)C
• InChI: InChI=1S/C23H31N5O3S/c1-16(2)21(24-23(30)17-9-13-31-14-17)22-26-25-19-8-10-27(11-12-28(19)22)20(29)15-32-18-6-4-3-5-7-18/h3-7,16-17,21H,8-15H2,1-2H3,(H,24,30)
• InChIKey: YHDJZCQRBCEUJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-{7-[2-(phenylsulfanyl)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)oxolane-3-carboxamide
• IUPAC传统名: N-(2-methyl-1-{7-[2-(phenylsulfanyl)acetyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)oxolane-3-carboxamide
• 别名: N-(2-methyl-1-{7-[(phenylthio)acetyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.646837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0227379
• LogD (pH = 7.4): 1.0227864
• Log P: 1.0227891
• 摩尔折射率: 126.1318 cm^3
• 极化性: 48.199146 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 0.44
• LOG S: -3.6
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6