3-cyclohexyl-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 626516
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(C(=O)N[C@@H]2CC[C@H](CC2)O)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C16H25N3O2/c20-13-8-6-12(7-9-13)18-16(21)14-10-17-19-15(14)11-4-2-1-3-5-11/h10-13,20H,1-9H2,(H,17,19)(H,18,21)/t12-,13-
• InChIKey: FHOAQHDIZFCHCD-JOCQHMNTSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-(trans-4-hydroxycyclohexyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.320635
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0090528
• LogD (pH = 7.4): 2.008652
• Log P: 2.0091705
• 摩尔折射率: 82.1979 cm^3
• 极化性: 31.17041 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.25
• LOG S: -3.25
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3