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

• ChemBase编号: 556753
• 分子式: C13H19N7O
• 平均质量: 289.33626
• 单一同位素质量: 289.16510826
• SMILES: c1(C(=O)NC(c2nnn[nH]2)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C13H19N7O/c1-8(12-17-19-20-18-12)15-13(21)10-7-14-16-11(10)9-5-3-2-4-6-9/h7-9H,2-6H2,1H3,(H,14,16)(H,15,21)(H,17,18,19,20)
• InChIKey: LYZCNBKIQYDQHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0466175
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.020906277
• LogD (pH = 7.4): -0.3858802
• Log P: 1.2188122
• 摩尔折射率: 80.2083 cm^3
• 极化性: 28.637432 Å^3
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.26
• LOG S: -2.39
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 4