N-{[4-(hydroxymethyl)phenyl]methyl}-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 637144
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCc1ccc(cc1)CO
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCc1ccc(cc1)CO
• InChI: InChI=1S/C19H19N3O3/c1-25-16-4-2-3-15(9-16)18-17(11-21-22-18)19(24)20-10-13-5-7-14(12-23)8-6-13/h2-9,11,23H,10,12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: WNMFUWICRUWYRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)phenyl]methyl}-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[4-(hydroxymethyl)phenyl]methyl}-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• 别名: N-[4-(hydroxymethyl)benzyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.734123
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1842248
• LogD (pH = 7.4): 2.182281
• Log P: 2.184274
• 摩尔折射率: 96.3764 cm^3
• 极化性: 37.329956 Å^3
• 极化表面积: 87.24 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: 4
• 质子供体: 3
• Log P: 2.36
• LOG S: -3.67
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 6