3-(4-hydroxyphenyl)-N-methyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 738464
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N(Cc1ccccc1n1cccn1)C
• InChI: InChI=1S/C21H19N5O2/c1-25(14-16-5-2-3-6-20(16)26-12-4-11-22-26)21(28)19-13-18(23-24-19)15-7-9-17(27)10-8-15/h2-13,27H,14H2,1H3,(H,23,24)
• InChIKey: IMKWSVYNYRRJOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-methyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-methyl-N-{[2-(pyrazol-1-yl)phenyl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-methyl-N-[2-(1H-pyrazol-1-yl)benzyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.134815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0350478
• LogD (pH = 7.4): 3.0273936
• Log P: 3.0352254
• 摩尔折射率: 108.2141 cm^3
• 极化性: 41.886543 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.32
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5