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

• ChemBase编号: 345804
• 分子式: C17H26N6O2S
• 平均质量: 378.49234
• 单一同位素质量: 378.1837951
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ncccc1)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1ccccn1)NS(=O)(=O)C)C
• InChI: InChI=1S/C17H26N6O2S/c1-13(2)16(21-26(3,24)25)17-20-19-15-7-9-22(10-11-23(15)17)12-14-6-4-5-8-18-14/h4-6,8,13,16,21H,7,9-12H2,1-3H3
• InChIKey: RKCVLJSKCJSZBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-1-[7-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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-pyridinylmethyl)-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: 9.892482
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.257109
• LogD (pH = 7.4): -0.61136025
• Log P: -0.24459644
• 摩尔折射率: 100.994 cm^3
• 极化性: 39.351635 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.1
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4