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

• ChemBase编号: 485854
• 分子式: C14H23N9O
• 平均质量: 333.39212
• 单一同位素质量: 333.2025564
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)Cn1nnnc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)Cn1cnnn1)C
• InChI: InChI=1S/C14H23N9O/c1-10(2)7-11(17-13(24)8-22-9-16-20-21-22)14-19-18-12-3-4-15-5-6-23(12)14/h9-11,15H,3-8H2,1-2H3,(H,17,24)
• InChIKey: QQKCHIPGVQDCFE-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-1,2,3,4-tetrazol-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-(1,2,3,4-tetrazol-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-tetrazol-1-yl)acetamide

理论计算性质

JChem

• LogD (pH = 7.4): -2.834244
• Log P: -1.2903001
• 摩尔折射率: 101.8183 cm^3
• 极化性: 33.118717 Å^3
• 极化表面积: 115.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.314036
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.3193965

Provided by Chembridge

• Log P: -0.59
• LOG S: -2.44
• 极化表面积: 115.44 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 2