3-(4-methoxyphenyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 757094
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: COc1ccc(cc1)c1cc([nH]n1)C(=O)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C17H21N3O3/c1-23-14-8-2-11(3-9-14)15-10-16(20-19-15)17(22)18-12-4-6-13(21)7-5-12/h2-3,8-10,12-13,21H,4-7H2,1H3,(H,18,22)(H,19,20)/t12-,13-
• InChIKey: GSHPGXXIYYLMLB-JOCQHMNTSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-methoxyphenyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-2H-pyrazole-3-carboxamide
• 别名: N-(trans-4-hydroxycyclohexyl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.5596346
• LogD (pH = 7.4): 1.556001
• Log P: 1.5597037
• 摩尔折射率: 87.5091 cm^3
• 极化性: 34.37777 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.456595
• 质子受体: 4
• 质子供体: 3

Provided by Chembridge

• Log P: 0.51
• LOG S: -1.94
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3