N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide

• ChemBase编号: 438166
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c12n(ccc(C(=O)NC(Cn3cncc3)C(C)(C)C)c1)cnn2
• Canonical SMILES: O=C(c1ccn2c(c1)nnc2)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C16H20N6O/c1-16(2,3)13(9-21-7-5-17-10-21)19-15(23)12-4-6-22-11-18-20-14(22)8-12/h4-8,10-11,13H,9H2,1-3H3,(H,19,23)
• InChIKey: INPSMANRJOHJGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl][1,2,4]triazolo[4,3-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.790477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06931596
• LogD (pH = 7.4): 0.39533257
• Log P: 0.46241215
• 摩尔折射率: 89.8807 cm^3
• 极化性: 32.717243 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.14
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5