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

• ChemBase编号: 514190
• 分子式: C19H18N6OS
• 平均质量: 378.45082
• 单一同位素质量: 378.12628023
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NCCSc1n(cnn1)C
• Canonical SMILES: O=C(c1ccc2n(c1)cc(n2)c1ccccc1)NCCSc1nncn1C
• InChI: InChI=1S/C19H18N6OS/c1-24-13-21-23-19(24)27-10-9-20-18(26)15-7-8-17-22-16(12-25(17)11-15)14-5-3-2-4-6-14/h2-8,11-13H,9-10H2,1H3,(H,20,26)
• InChIKey: CNMIOMJEBMINEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.232442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6749134
• LogD (pH = 7.4): 1.8631346
• Log P: 1.8661984
• 摩尔折射率: 109.2678 cm^3
• 极化性: 41.11264 Å^3
• 极化表面积: 77.11 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.98
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6