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

• ChemBase编号: 690351
• 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)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(C1CCCCC1)CC(c1ccccc1)O
• InChI: InChI=1S/C21H29N3O2/c1-2-9-17-14-19(23-22-17)21(26)24(18-12-7-4-8-13-18)15-20(25)16-10-5-3-6-11-16/h3,5-6,10-11,14,18,20,25H,2,4,7-9,12-13,15H2,1H3,(H,22,23)
• InChIKey: MAAMUYQUNVPUOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.7625065
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6651628
• LogD (pH = 7.4): 3.6634705
• Log P: 3.6653068
• 摩尔折射率: 103.9034 cm^3
• 极化性: 39.63205 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 3.13
• LOG S: -4.46
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7