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

• ChemBase编号: 683037
• 分子式: C14H21N7OS
• 平均质量: 335.42784
• 单一同位素质量: 335.15282933
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCCSc1nnnn1C
• InChI: InChI=1S/C14H21N7OS/c1-21-14(18-19-20-21)23-8-7-15-13(22)11-9-16-17-12(11)10-5-3-2-4-6-10/h9-10H,2-8H2,1H3,(H,15,22)(H,16,17)
• InChIKey: NHOZTAGKHGDBKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.337021
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8304694
• LogD (pH = 7.4): 1.8300877
• Log P: 1.830587
• 摩尔折射率: 103.5152 cm^3
• 极化性: 33.47027 Å^3
• 极化表面积: 101.38 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: 5
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.23
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6