N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase编号: 729002
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(n2c(nn1)CCCC2)C(=O)NC(c1cn(nc1)c1ccccc1)C
• Canonical SMILES: CC(c1cnn(c1)c1ccccc1)NC(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C18H20N6O/c1-13(14-11-19-24(12-14)15-7-3-2-4-8-15)20-18(25)17-22-21-16-9-5-6-10-23(16)17/h2-4,7-8,11-13H,5-6,9-10H2,1H3,(H,20,25)
• InChIKey: OPDNNTHGSZFVKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC传统名: N-[1-(1-phenylpyrazol-4-yl)ethyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• 别名: N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.790514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5912634
• LogD (pH = 7.4): 1.5913616
• Log P: 1.5913645
• 摩尔折射率: 96.9081 cm^3
• 极化性: 35.940933 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -5.6
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4