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

• ChemBase编号: 634665
• 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)C(C)C)C
• Canonical SMILES: OC(c1ccccc1)CN(C(=O)c1cc(nn1C)C(C)C)C1CCCCC1
• InChI: InChI=1S/C22H31N3O2/c1-16(2)19-14-20(24(3)23-19)22(27)25(18-12-8-5-9-13-18)15-21(26)17-10-6-4-7-11-17/h4,6-7,10-11,14,16,18,21,26H,5,8-9,12-13,15H2,1-3H3
• InChIKey: ALFOSFOSIXHDBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-3-isopropyl-1-methyl-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): 3.8873272
• LogD (pH = 7.4): 3.8873994
• Log P: 3.8874004
• 摩尔折射率: 119.0929 cm^3
• 极化性: 41.3926 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: 2.79
• LOG S: -4.28
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6