N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 380528
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NCc1nc([nH]n1)C
• Canonical SMILES: O=C(c1ccc2n(c1)cc(n2)c1ccccc1)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H16N6O/c1-12-20-16(23-22-12)9-19-18(25)14-7-8-17-21-15(11-24(17)10-14)13-5-3-2-4-6-13/h2-8,10-11H,9H2,1H3,(H,19,25)(H,20,22,23)
• InChIKey: KEFPHNVAWSWEOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.045279
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8746744
• LogD (pH = 7.4): 2.0548937
• Log P: 2.0674121
• 摩尔折射率: 96.1012 cm^3
• 极化性: 36.189285 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: 1.3
• LOG S: -2.73
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4