2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 434479
• 分子式: C16H26N8O
• 平均质量: 346.43064
• 单一同位素质量: 346.22295749
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NC(c1cn(nc1)C)C
• Canonical SMILES: O=C(NC(c1cnn(c1)C)C)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C16H26N8O/c1-13(14-9-17-22(2)10-14)18-16(25)12-24-15(19-20-21-24)11-23-7-5-3-4-6-8-23/h9-10,13H,3-8,11-12H2,1-2H3,(H,18,25)
• InChIKey: UUSOKCHISGZXQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[1-(1-methylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.571137
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0876013
• LogD (pH = 7.4): 0.048793737
• Log P: 0.12583467
• 摩尔折射率: 118.8856 cm^3
• 极化性: 35.85717 Å^3
• 极化表面积: 93.76 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: 8
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.38
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 6