N-[(1R,2R)-2-hydroxycyclohexyl]-1-methyl-3-(2-methylpropyl)-N-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 474138
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: c1(C(=O)N([C@H]2[C@H](O)CCCC2)CCC)n(nc(c1)CC(C)C)C
• Canonical SMILES: CCCN(C(=O)c1cc(nn1C)CC(C)C)[C@@H]1CCCC[C@H]1O
• InChI: InChI=1S/C18H31N3O2/c1-5-10-21(15-8-6-7-9-17(15)22)18(23)16-12-14(11-13(2)3)19-20(16)4/h12-13,15,17,22H,5-11H2,1-4H3/t15-,17-/m1/s1
• InChIKey: MAWUWLLJZKROHM-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-hydroxycyclohexyl]-1-methyl-3-(2-methylpropyl)-N-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-hydroxycyclohexyl]-2-methyl-5-(2-methylpropyl)-N-propylpyrazole-3-carboxamide
• 别名: N-[(1R*,2R*)-2-hydroxycyclohexyl]-3-isobutyl-1-methyl-N-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.577851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7862065
• LogD (pH = 7.4): 2.7862895
• Log P: 2.7862904
• 摩尔折射率: 103.727 cm^3
• 极化性: 35.491394 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.92
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6