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

• ChemBase编号: 461115
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: C(=O)(c1c(c2c(nc(n3cnnc3)cc2)C)cccc1)N(C(C)C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1ccccc1c1ccc(nc1C)n1cnnc1)C(C)C)C
• InChI: InChI=1S/C21H25N5O/c1-14(2)26(15(3)4)21(27)19-9-7-6-8-18(19)17-10-11-20(24-16(17)5)25-12-22-23-13-25/h6-15H,1-5H3
• InChIKey: OLHZQOQVWWILKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.5
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.7544177
• LogD (pH = 7.4): 2.7758179
• Log P: 2.7760978
• 摩尔折射率: 119.3135 cm^3
• 极化性: 41.568504 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4