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

• ChemBase编号: 757729
• 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)c1c(O)cccc1)C(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1ccccc1O)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H19N5O2/c1-25(14-15-6-4-7-16(12-15)26-11-5-10-22-26)21(28)19-13-18(23-24-19)17-8-2-3-9-20(17)27/h2-13,27H,14H2,1H3,(H,23,24)
• InChIKey: LMIJNERSZYNFNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.80336
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.034946
• LogD (pH = 7.4): 3.018565
• Log P: 3.0352254
• 摩尔折射率: 108.2141 cm^3
• 极化性: 41.893013 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: 0.88
• LOG S: -2.09
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5