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

• ChemBase编号: 457587
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(c2cc(C(=O)N(C(c3cnccc3)CCCC)C)ccn2)cnnc1
• Canonical SMILES: CCCCC(N(C(=O)c1ccnc(c1)n1cnnc1)C)c1cccnc1
• InChI: InChI=1S/C19H22N6O/c1-3-4-7-17(16-6-5-9-20-12-16)24(2)19(26)15-8-10-21-18(11-15)25-13-22-23-14-25/h5-6,8-14,17H,3-4,7H2,1-2H3
• InChIKey: VTKQIURFUCMRKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7168665
• LogD (pH = 7.4): 1.7848147
• Log P: 1.7857716
• 摩尔折射率: 111.8515 cm^3
• 极化性: 37.545784 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.51
• LOG S: -0.89
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 7