N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 563285
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(C(=O)N(CC(c2ccccc2)O)C2CCCCC2)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(C1CCCCC1)CC(c1ccccc1)O)C
• InChI: InChI=1S/C22H31N3O2/c1-3-10-18-15-20(24(2)23-18)22(27)25(19-13-8-5-9-14-19)16-21(26)17-11-6-4-7-12-17/h4,6-7,11-12,15,19,21,26H,3,5,8-10,13-14,16H2,1-2H3
• InChIKey: WZWPKSHKQGCQLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.09131
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7888942
• LogD (pH = 7.4): 3.7889817
• Log P: 3.7889829
• 摩尔折射率: 119.1194 cm^3
• 极化性: 41.392906 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.44
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7