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

• ChemBase编号: 499249
• 分子式: C21H33N5O5S
• 平均质量: 467.58222
• 单一同位素质量: 467.22024018
• SMILES: c1(n2c(nn1)CCN(Cc1c(c(c(cc1)OC)OC)OC)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: COc1ccc(c(c1OC)OC)CN1CCn2c(CC1)nnc2C(C(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C21H33N5O5S/c1-14(2)18(24-32(6,27)28)21-23-22-17-9-10-25(11-12-26(17)21)13-15-7-8-16(29-3)20(31-5)19(15)30-4/h7-8,14,18,24H,9-13H2,1-6H3
• InChIKey: AGEBXNPTHWWASA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.2574934
• LogD (pH = 7.4): 0.21508849
• Log P: 0.4185903
• 摩尔折射率: 123.0627 cm^3
• 极化性: 47.844124 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
• Acid pKa: 9.89132
• 质子受体: 8

Provided by Chembridge

• 质子供体: 1
• Log P: -0.19
• LOG S: -2.71
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 10