2-phenyl-5-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 659957
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1Cc2nc([nH]c2CC1)c1ccccc1
• Canonical SMILES: O=C(c1nnc2n1CCCC2)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C19H20N6O/c26-19(18-23-22-16-8-4-5-10-25(16)18)24-11-9-14-15(12-24)21-17(20-14)13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H,20,21)
• InChIKey: GYWZMWVBKOSRPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-5-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-phenyl-5-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 3-[(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• Acid pKa: 11.739886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7959314
• LogD (pH = 7.4): 1.0275843
• Log P: 1.0316073
• 摩尔折射率: 109.856 cm^3
• 极化性: 37.056305 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.42
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2