N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 372580
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1(c(nnc1)CNC(=O)c1cc(ncc1)NC)C1CCCCC1
• Canonical SMILES: CNc1nccc(c1)C(=O)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C16H22N6O/c1-17-14-9-12(7-8-18-14)16(23)19-10-15-21-20-11-22(15)13-5-3-2-4-6-13/h7-9,11,13H,2-6,10H2,1H3,(H,17,18)(H,19,23)
• InChIKey: AVMHQNQXZCDWNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(methylamino)pyridine-4-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-(methylamino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.144906
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.54405326
• LogD (pH = 7.4): 0.6374487
• Log P: 0.6387899
• 摩尔折射率: 91.405 cm^3
• 极化性: 32.876694 Å^3
• 极化表面积: 84.73 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: 2
• Log P: 1.26
• LOG S: -2.57
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5