N-(1-{7-[(2-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: 715782
• 分子式: C20H31N5O3S
• 平均质量: 421.55684
• 单一同位素质量: 421.21476088
• SMILES: c1(n2c(nn1)CCN(Cc1c(OCC)cccc1)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CCOc1ccccc1CN1CCc2n(CC1)c(nn2)C(C(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C20H31N5O3S/c1-5-28-17-9-7-6-8-16(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: SXUGFUANLLCQMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2-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-[(2-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-(2-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: 9.8933325
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0605072
• LogD (pH = 7.4): 0.6343484
• Log P: 1.0907408
• 摩尔折射率: 114.8849 cm^3
• 极化性: 44.598083 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: -2.5
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4