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

• ChemBase编号: 417051
• 分子式: C15H24N8O
• 平均质量: 332.40406
• 单一同位素质量: 332.20730743
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)Cn1ncnc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)Cn1cncn1)C
• InChI: InChI=1S/C15H24N8O/c1-11(2)7-12(19-14(24)8-22-10-17-9-18-22)15-21-20-13-3-4-16-5-6-23(13)15/h9-12,16H,3-8H2,1-2H3,(H,19,24)
• InChIKey: NHVVVMNPDMCOMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.339812
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9577272
• LogD (pH = 7.4): -2.472373
• Log P: -0.9284256
• 摩尔折射率: 102.4192 cm^3
• 极化性: 33.941307 Å^3
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.86
• LOG S: -2.2
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6