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

• ChemBase编号: 620958
• 分子式: C20H31N5O4S
• 平均质量: 437.55624
• 单一同位素质量: 437.2096755
• SMILES: c1(n2c(nn1)CCN(Cc1cc(cc(c1)OC)OC)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)C(C(C)C)NS(=O)(=O)C)cc(c1)OC
• InChI: InChI=1S/C20H31N5O4S/c1-14(2)19(23-30(5,26)27)20-22-21-18-6-7-24(8-9-25(18)20)13-15-10-16(28-3)12-17(11-15)29-4/h10-12,14,19,23H,6-9,13H2,1-5H3
• InChIKey: VKKRYYGUQHXWEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(3,5-dimethoxyphenyl)methyl]-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-[(3,5-dimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide
• 别名: N-{1-[7-(3,5-dimethoxybenzyl)-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: 9.894457
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7072539
• LogD (pH = 7.4): 0.02390178
• Log P: 0.5762616
• 摩尔折射率: 116.5995 cm^3
• 极化性: 45.299553 Å^3
• 极化表面积: 98.58 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: 9
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.35
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 4