N-(3-hydroxy-3-phenylpropyl)-N-methyl-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 456541
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)C(=O)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C21H23N3O2/c1-15-8-10-16(11-9-15)18-14-19(23-22-18)21(26)24(2)13-12-20(25)17-6-4-3-5-7-17/h3-11,14,20,25H,12-13H2,1-2H3,(H,22,23)
• InChIKey: AMNCKESTYYGXPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.075053
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1960053
• LogD (pH = 7.4): 3.195124
• Log P: 3.1960185
• 摩尔折射率: 103.7406 cm^3
• 极化性: 40.27703 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 2.03
• LOG S: -3.48
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6