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

• ChemBase编号: 375162
• 分子式: C20H31N5O4S
• 平均质量: 437.55624
• 单一同位素质量: 437.2096755
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)OCCO)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCn2c(CC1)nnc2C(C(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C20H31N5O4S/c1-15(2)19(23-30(3,27)28)20-22-21-18-8-9-24(10-11-25(18)20)14-16-4-6-17(7-5-16)29-13-12-26/h4-7,15,19,23,26H,8-14H2,1-3H3
• InChIKey: QGLYNNBOXGLWCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-{[4-(2-hydroxyethoxy)phenyl]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-{[4-(2-hydroxyethoxy)phenyl]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-[4-(2-hydroxyethoxy)benzyl]-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: 9.896251
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3867233
• LogD (pH = 7.4): -0.6283595
• Log P: -0.041284017
• 摩尔折射率: 116.4286 cm^3
• 极化性: 45.244915 Å^3
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.41
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 7