N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 463019
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)c1ccccc1c1nc[nH]n1)C
• InChI: InChI=1S/C18H19N5O/c1-12-8-13(2)21-14(9-12)10-23(3)18(24)16-7-5-4-6-15(16)17-19-11-20-22-17/h4-9,11H,10H2,1-3H3,(H,19,20,22)
• InChIKey: SCUXUONOMDATKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.823717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.204742
• LogD (pH = 7.4): 2.54079
• Log P: 2.5636113
• 摩尔折射率: 104.7686 cm^3
• 极化性: 35.267937 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -0.74
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4