N-cyclohexyl-1-ethyl-N-(2-hydroxy-2-phenylethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 837714
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(C(=O)N(CC(c2ccccc2)O)C2CCCCC2)nn(cc1)CC
• Canonical SMILES: CCn1ccc(n1)C(=O)N(C1CCCCC1)CC(c1ccccc1)O
• InChI: InChI=1S/C20H27N3O2/c1-2-22-14-13-18(21-22)20(25)23(17-11-7-4-8-12-17)15-19(24)16-9-5-3-6-10-16/h3,5-6,9-10,13-14,17,19,24H,2,4,7-8,11-12,15H2,1H3
• InChIKey: QDAAJNFXODTSTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.091298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.335164
• LogD (pH = 7.4): 3.3351653
• Log P: 3.3351653
• 摩尔折射率: 109.7991 cm^3
• 极化性: 37.792942 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: 1.99
• LOG S: -3.39
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6