3-cyclohexyl-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 795336
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1n(nc(c1)C)C
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCc1cc(nn1C)C
• InChI: InChI=1S/C16H23N5O/c1-11-8-13(21(2)20-11)9-17-16(22)14-10-18-19-15(14)12-6-4-3-5-7-12/h8,10,12H,3-7,9H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: XUKKKOGDVAAEKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.44

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.306519
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7993573
• LogD (pH = 7.4): 1.7997767
• Log P: 1.800323
• 摩尔折射率: 97.4992 cm^3
• 极化性: 31.993496 Å^3
• 极化表面积: 75.6 Å^2