N-[2-(azepan-1-yl)ethyl]-N-ethyl-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 318185
• 分子式: C15H24N8O
• 平均质量: 332.40406
• 单一同位素质量: 332.20730743
• SMILES: c1(c(C(=O)N(CCN2CCCCCC2)CC)cn[nH]1)n1nnnc1
• Canonical SMILES: CCN(C(=O)c1cn[nH]c1n1cnnn1)CCN1CCCCCC1
• InChI: InChI=1S/C15H24N8O/c1-2-22(10-9-21-7-5-3-4-6-8-21)15(24)13-11-16-18-14(13)23-12-17-19-20-23/h11-12H,2-10H2,1H3,(H,16,18)
• InChIKey: JGVZQKYNMLXLTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-3-(1,2,3,4-tetrazol-1-yl)-2H-pyrazole-4-carboxamide
• 别名: N-(2-azepan-1-ylethyl)-N-ethyl-5-(1H-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.466644
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7576356
• LogD (pH = 7.4): -1.1087397
• Log P: 0.21236168
• 摩尔折射率: 94.3161 cm^3
• 极化性: 33.904312 Å^3
• 极化表面积: 95.83 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: 1
• Log P: 1.72
• LOG S: -3.1
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 6