1-[6-({1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}amino)pyridin-3-yl]ethan-1-one

• ChemBase编号: 703965
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1(n(cnn1)C(C)C)C(Nc1ncc(C(=O)C)cc1)C
• Canonical SMILES: CC(c1nncn1C(C)C)Nc1ccc(cn1)C(=O)C
• InChI: InChI=1S/C14H19N5O/c1-9(2)19-8-16-18-14(19)10(3)17-13-6-5-12(7-15-13)11(4)20/h5-10H,1-4H3,(H,15,17)
• InChIKey: ITIGBZYBTKKBCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-({1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}amino)pyridin-3-yl]ethan-1-one
• IUPAC传统名: 1-(6-{[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]amino}pyridin-3-yl)ethanone
• 别名: 1-(6-{[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]amino}-3-pyridinyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.862789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49903378
• LogD (pH = 7.4): 0.6624217
• Log P: 0.66499776
• 摩尔折射率: 80.4798 cm^3
• 极化性: 28.969713 Å^3
• 极化表面积: 72.7 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: 0.26
• LOG S: -2.73
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5