N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 454967
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1(ncc(c1)C(=O)NCc1c(n2cncc2)nccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C20H18N6O2/c1-28-18-7-3-2-6-17(18)26-13-16(12-24-26)20(27)23-11-15-5-4-8-22-19(15)25-10-9-21-14-25/h2-10,12-14H,11H2,1H3,(H,23,27)
• InChIKey: SOOQHCCHUNMHIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-1-(2-methoxyphenyl)pyrazole-4-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.211816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3891078
• LogD (pH = 7.4): 1.8162612
• Log P: 1.8401321
• 摩尔折射率: 115.5756 cm^3
• 极化性: 39.718178 Å^3
• 极化表面积: 86.86 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: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.54
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6