2-[1-methyl-5-(piperidin-1-yl)-1H-1,2,4-triazol-3-yl]-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 637538
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1c(n(nc1c1c(C(=O)N(C(C)C)C(C)C)cccc1)C)N1CCCCC1
• Canonical SMILES: CC(N(C(=O)c1ccccc1c1nn(c(n1)N1CCCCC1)C)C(C)C)C
• InChI: InChI=1S/C21H31N5O/c1-15(2)26(16(3)4)20(27)18-12-8-7-11-17(18)19-22-21(24(5)23-19)25-13-9-6-10-14-25/h7-8,11-12,15-16H,6,9-10,13-14H2,1-5H3
• InChIKey: FSOQRQKRWNRCLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-methyl-5-(piperidin-1-yl)-1H-1,2,4-triazol-3-yl]-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: N,N-diisopropyl-2-[1-methyl-5-(piperidin-1-yl)-1,2,4-triazol-3-yl]benzamide
• 别名: N,N-diisopropyl-2-(1-methyl-5-piperidin-1-yl-1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.483358
• LogD (pH = 7.4): 4.4834332
• Log P: 4.483434
• 摩尔折射率: 132.7971 cm^3
• 极化性: 41.786236 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.44
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5