N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 422503
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: c12n(c(cn1)CNC(=O)c1ccc(c3nc[nH]n3)cc1)cccc2C
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cn1)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C18H16N6O/c1-12-3-2-8-24-15(9-19-17(12)24)10-20-18(25)14-6-4-13(5-7-14)16-21-11-22-23-16/h2-9,11H,10H2,1H3,(H,20,25)(H,21,22,23)
• InChIKey: QBGWRIWUBAPWEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-4-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.445062
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2395102
• LogD (pH = 7.4): 1.9970418
• Log P: 2.0458696
• 摩尔折射率: 107.7154 cm^3
• 极化性: 35.514137 Å^3
• 极化表面积: 87.97 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: 2
• Log P: 2.46
• LOG S: -3.72
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4