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

• ChemBase编号: 618785
• 分子式: C21H33N5O5S
• 平均质量: 467.58222
• 单一同位素质量: 467.22024018
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(c(c1)OC)OC)OC)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: COc1c(OC)cc(cc1OC)CN1CCn2c(CC1)nnc2C(C(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C21H33N5O5S/c1-14(2)19(24-32(6,27)28)21-23-22-18-7-8-25(9-10-26(18)21)13-15-11-16(29-3)20(31-5)17(12-15)30-4/h11-12,14,19,24H,7-10,13H2,1-6H3
• InChIKey: UTLQRSLGRBASAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-{7-[(3,4,5-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-[(3,4,5-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-(3,4,5-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

• Acid pKa: 9.893955
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.8113843
• LogD (pH = 7.4): -0.09354201
• Log P: 0.4185903
• 摩尔折射率: 123.0627 cm^3
• 极化性: 47.843925 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: -0.19
• LOG S: -2.46
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 4