N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-(4-hydroxyphenyl)benzamide

• ChemBase编号: 560683
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: n1(c(cc(n1)C)CNC(=O)c1cc(c2ccc(cc2)O)ccc1)C
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C19H19N3O2/c1-13-10-17(22(2)21-13)12-20-19(24)16-5-3-4-15(11-16)14-6-8-18(23)9-7-14/h3-11,23H,12H2,1-2H3,(H,20,24)
• InChIKey: PVLRHCCCTGFLAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-(4-hydroxyphenyl)benzamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(4-hydroxyphenyl)benzamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-4'-hydroxybiphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.861891
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.59406
• LogD (pH = 7.4): 2.5934281
• Log P: 2.5949266
• 摩尔折射率: 105.1352 cm^3
• 极化性: 36.477726 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.34
• LOG S: -2.96
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4