N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 612724
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: n1(c2cc(C(=O)N(Cc3nc(cc(c3)C)C)C)ccn2)cnnc1
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)c1ccnc(c1)n1cnnc1)C
• InChI: InChI=1S/C17H18N6O/c1-12-6-13(2)21-15(7-12)9-22(3)17(24)14-4-5-18-16(8-14)23-10-19-20-11-23/h4-8,10-11H,9H2,1-3H3
• InChIKey: UJUMSBMDRRHKES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-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): 0.32649407
• LogD (pH = 7.4): 0.67677283
• Log P: 0.68380034
• 摩尔折射率: 102.8172 cm^3
• 极化性: 33.71812 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4
• 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: -1.12
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4