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

• ChemBase编号: 317219
• 分子式: C20H31N5O5S
• 平均质量: 453.55564
• 单一同位素质量: 453.20459012
• SMILES: S(=O)(=O)(NCc1n2c(nn1)CCN(Cc1cc(c(c(c1)OC)OC)OC)CC2)C(C)C
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)CNS(=O)(=O)C(C)C)cc(c1OC)OC
• InChI: InChI=1S/C20H31N5O5S/c1-14(2)31(26,27)21-12-19-23-22-18-6-7-24(8-9-25(18)19)13-15-10-16(28-3)20(30-5)17(11-15)29-4/h10-11,14,21H,6-9,12-13H2,1-5H3
• InChIKey: QLMIJZXQPSXQLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(3,4,5-trimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)propane-2-sulfonamide
• IUPAC传统名: N-({7-[(3,4,5-trimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)propane-2-sulfonamide
• 别名: N-{[7-(3,4,5-trimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.438809
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.222179
• LogD (pH = 7.4): -0.49513143
• Log P: 0.04009225
• 摩尔折射率: 118.9882 cm^3
• 极化性: 46.012417 Å^3
• 极化表面积: 107.81 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: 10
• 质子供体: 1
• Log P: -0.59
• LOG S: -3.02
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 4