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

• ChemBase编号: 648927
• 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(n3cnnc3)cc1)cccc2C
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C18H16N6O/c1-13-3-2-8-24-16(9-19-17(13)24)10-20-18(25)14-4-6-15(7-5-14)23-11-21-22-12-23/h2-9,11-12H,10H2,1H3,(H,20,25)
• InChIKey: MDXMCIHGTSLYRE-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-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.454844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.03166344
• LogD (pH = 7.4): 0.75040007
• Log P: 0.79447424
• 摩尔折射率: 107.6074 cm^3
• 极化性: 35.51911 Å^3
• 极化表面积: 77.11 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: 1
• Log P: 1.08
• LOG S: -2.55
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4