N-[(1S,2S)-2-hydroxycyclohexyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 647425
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N[C@@H]1[C@@H](O)CCCC1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1NC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C16H19N3O3/c20-11-7-5-10(6-8-11)13-9-14(19-18-13)16(22)17-12-3-1-2-4-15(12)21/h5-9,12,15,20-21H,1-4H2,(H,17,22)(H,18,19)/t12-,15-/m0/s1
• InChIKey: QQVNSXBQBBJAKV-WFASDCNBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1470785
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.7255058
• LogD (pH = 7.4): 1.7180085
• Log P: 1.7256246
• 摩尔折射率: 82.7188 cm^3
• 极化性: 32.466003 Å^3
• 极化表面积: 98.24 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: 4
• 质子供体: 4
• Log P: 0.05
• LOG S: -2.17
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 3