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

• ChemBase编号: 855590
• 分子式: C24H35N5O4S
• 平均质量: 489.6308
• 单一同位素质量: 489.24097563
• SMILES: c1(n2c(nn1)CCN(C(=O)C1(c3ccc(cc3)OC)CCCC1)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCn2c(CC1)nnc2C(C(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C24H35N5O4S/c1-17(2)21(27-34(4,31)32)22-26-25-20-11-14-28(15-16-29(20)22)23(30)24(12-5-6-13-24)18-7-9-19(33-3)10-8-18/h7-10,17,21,27H,5-6,11-16H2,1-4H3
• InChIKey: WTWKOOXFVJQSIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide
• IUPAC传统名: N-(1-{7-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide
• 别名: N-[1-(7-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-2-methylpropyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.741822
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5950334
• LogD (pH = 7.4): 1.5933583
• Log P: 1.5951059
• 摩尔折射率: 130.9921 cm^3
• 极化性: 51.095142 Å^3
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.05
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 4