N-(propan-2-yl)-4-({1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}amino)pyridine-2-carboxamide

• ChemBase编号: 350824
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(ncnc1)c1ccc(C(Nc2cc(C(=O)NC(C)C)ncc2)C)cc1
• Canonical SMILES: CC(NC(=O)c1nccc(c1)NC(c1ccc(cc1)n1ncnc1)C)C
• InChI: InChI=1S/C19H22N6O/c1-13(2)23-19(26)18-10-16(8-9-21-18)24-14(3)15-4-6-17(7-5-15)25-12-20-11-22-25/h4-14H,1-3H3,(H,21,24)(H,23,26)
• InChIKey: CAJFZMVNCMSKSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-4-({1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}amino)pyridine-2-carboxamide
• IUPAC传统名: N-isopropyl-4-({1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}amino)pyridine-2-carboxamide
• 别名: N-isopropyl-4-({1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}amino)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.707083
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.93001
• LogD (pH = 7.4): 2.0012524
• Log P: 2.0022483
• 摩尔折射率: 103.4326 cm^3
• 极化性: 38.393093 Å^3
• 极化表面积: 84.73 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: 2
• Log P: 2.36
• LOG S: -3.77
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6