N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 855216
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(C(=O)N(CC(c2ccccc2)O)C2CCCCC2)cn(nc1)C(C)C
• Canonical SMILES: O=C(N(C1CCCCC1)CC(c1ccccc1)O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C21H29N3O2/c1-16(2)24-14-18(13-22-24)21(26)23(19-11-7-4-8-12-19)15-20(25)17-9-5-3-6-10-17/h3,5-6,9-10,13-14,16,19-20,25H,4,7-8,11-12,15H2,1-2H3
• InChIKey: WNBKOKCKHDGIBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-1-isopropylpyrazole-4-carboxamide
• 别名: N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.091375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3658779
• LogD (pH = 7.4): 3.3658898
• Log P: 3.36589
• 摩尔折射率: 114.5899 cm^3
• 极化性: 39.62996 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: 2.95
• LOG S: -4.31
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6