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

• ChemBase编号: 535019
• 分子式: C20H31N5O3S
• 平均质量: 421.55684
• 单一同位素质量: 421.21476088
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)OCC)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCn2c(CC1)nnc2C(C(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C20H31N5O3S/c1-5-28-17-8-6-16(7-9-17)14-24-11-10-18-21-22-20(25(18)13-12-24)19(15(2)3)23-29(4,26)27/h6-9,15,19,23H,5,10-14H2,1-4H3
• InChIKey: ICWAUHMEWZXXHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-ethoxyphenyl)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-ethoxyphenyl)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-ethoxybenzyl)-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: 9.896256
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3400182
• LogD (pH = 7.4): 0.41837397
• Log P: 1.005607
• 摩尔折射率: 114.8849 cm^3
• 极化性: 44.597847 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: 8
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.89
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4