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

• ChemBase编号: 786175
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C19H16N6O2/c26-17-6-2-1-5-14(17)15-10-16(24-23-15)19(27)22-11-13-4-3-7-21-18(13)25-9-8-20-12-25/h1-10,12,26H,11H2,(H,22,27)(H,23,24)
• InChIKey: JATCQZHEFAXONM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.815414
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4144441
• LogD (pH = 7.4): 1.825555
• Log P: 1.8656803
• 摩尔折射率: 111.0607 cm^3
• 极化性: 38.483162 Å^3
• 极化表面积: 108.72 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: 5
• 质子供体: 3
• Log P: -0.34
• LOG S: -2.27
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 5