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

• ChemBase编号: 552746
• 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(n[nH]c1)c1ccccc1)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N(Cc1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C21H19N5O2/c1-26(13-16-12-22-25-20(16)15-5-3-2-4-6-15)21(28)19-11-18(23-24-19)14-7-9-17(27)10-8-14/h2-12,27H,13H2,1H3,(H,22,25)(H,23,24)
• InChIKey: QDZCQYYFOJLJIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.134789
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.2864323
• LogD (pH = 7.4): 3.2788336
• Log P: 3.2866666
• 摩尔折射率: 108.304 cm^3
• 极化性: 42.577793 Å^3
• 极化表面积: 97.9 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: 3
• Log P: 1.25
• LOG S: -2.41
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 5