5-methyl-2-(propylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

• ChemBase编号: 383354
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(C(=O)NC(c2ncn[nH]2)C)c(ccc(c1)C)NCCC
• Canonical SMILES: CCCNc1ccc(cc1C(=O)NC(c1ncn[nH]1)C)C
• InChI: InChI=1S/C15H21N5O/c1-4-7-16-13-6-5-10(2)8-12(13)15(21)19-11(3)14-17-9-18-20-14/h5-6,8-9,11,16H,4,7H2,1-3H3,(H,19,21)(H,17,18,20)
• InChIKey: AVMHKWZBTYMAJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.223405
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5417225
• LogD (pH = 7.4): 2.487929
• Log P: 2.5471601
• 摩尔折射率: 85.8357 cm^3
• 极化性: 30.797112 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.52
• LOG S: -3.45
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6