3-(2-hydroxyphenyl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 860408
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c12n(c(cn1)CNC(=O)c1cc(n[nH]1)c1c(O)cccc1)cccc2C
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C19H17N5O2/c1-12-5-4-8-24-13(10-20-18(12)24)11-21-19(26)16-9-15(22-23-16)14-6-2-3-7-17(14)25/h2-10,25H,11H2,1H3,(H,21,26)(H,22,23)
• InChIKey: IWWZDIAZGXGHIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.815442
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.182568
• LogD (pH = 7.4): 1.8851099
• Log P: 1.9454569
• 摩尔折射率: 99.7528 cm^3
• 极化性: 37.685307 Å^3
• 极化表面积: 95.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.98
• LOG S: -1.99
• 极化表面积: 95.31 Å^2
• 可自由旋转的化学键: 4