N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-3-(1-methyl-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 542474
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N(C(=O)CCc1n(ncc1)C)(CC(c1ccccc1)O)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)CC(c1ccccc1)O)CCc1ccnn1C
• InChI: InChI=1S/C21H29N3O2/c1-23-18(14-15-22-23)12-13-21(26)24(19-10-6-3-7-11-19)16-20(25)17-8-4-2-5-9-17/h2,4-5,8-9,14-15,19-20,25H,3,6-7,10-13,16H2,1H3
• InChIKey: IDAZJZIHMXMYDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-3-(1-methyl-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-3-(2-methylpyrazol-3-yl)propanamide
• 别名: N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-3-(1-methyl-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.091996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7812152
• LogD (pH = 7.4): 2.7813332
• Log P: 2.7813346
• 摩尔折射率: 114.1064 cm^3
• 极化性: 39.84072 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: 3.01
• LOG S: -4.36
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7