3-cyclohexyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 629105
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C19H22N6O/c26-19(16-11-22-24-18(16)14-6-2-1-3-7-14)21-10-15-8-4-5-9-17(15)25-13-20-12-23-25/h4-5,8-9,11-14H,1-3,6-7,10H2,(H,21,26)(H,22,24)
• InChIKey: QNGGHGFWNXKUQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.313146
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7201755
• LogD (pH = 7.4): 2.7198617
• Log P: 2.7203906
• 摩尔折射率: 101.6626 cm^3
• 极化性: 37.842297 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.4
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5