(1s,4s)-N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4-hydroxy-N-methylcyclohexane-1-carboxamide

• ChemBase编号: 726747
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(=O)[C@@H]2CC[C@@H](CC2)O)C)ccc1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N(Cc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C20H27N3O2/c1-14-11-15(2)23(21-14)18-6-4-5-16(12-18)13-22(3)20(25)17-7-9-19(24)10-8-17/h4-6,11-12,17,19,24H,7-10,13H2,1-3H3/t17-,19+
• InChIKey: RBQVLVOZNRCUIF-IZAXUBKRSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4-hydroxy-N-methylcyclohexane-1-carboxamide
• IUPAC传统名: (1s,4s)-N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-4-hydroxy-N-methylcyclohexane-1-carboxamide
• 别名: cis-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-4-hydroxy-N-methylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.283756
• LogD (pH = 7.4): 2.285054
• Log P: 2.2850707
• 摩尔折射率: 99.8465 cm^3
• 极化性: 38.59898 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.57
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4