N-(1-{7-[(4-hydroxy-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: 736347
• 分子式: C20H31N5O5S
• 平均质量: 453.55564
• 单一同位素质量: 453.20459012
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(c(c1)OC)O)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(c1O)OC
• InChI: InChI=1S/C20H31N5O5S/c1-13(2)18(23-31(5,27)28)20-22-21-17-6-7-24(8-9-25(17)20)12-14-10-15(29-3)19(26)16(11-14)30-4/h10-11,13,18,23,26H,6-9,12H2,1-5H3
• InChIKey: VWSTYJFKPDAUNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-hydroxy-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-[(4-hydroxy-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-(4-hydroxy-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: 9.23177
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.957698
• LogD (pH = 7.4): -0.24516736
• Log P: 0.052642863
• 摩尔折射率: 118.5804 cm^3
• 极化性: 45.943195 Å^3
• 极化表面积: 118.81 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: 10
• 质子供体: 2
• Log P: -0.53
• LOG S: -2.34
• 极化表面积: 118.81 Å^2
• 可自由旋转的化学键: 4