3-cyclopropaneamido-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-4-methylbenzamide

• ChemBase编号: 672474
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(ncnn1CC)C(NC(=O)c1cc(NC(=O)C2CC2)c(cc1)C)CC
• Canonical SMILES: CCC(c1ncnn1CC)NC(=O)c1ccc(c(c1)NC(=O)C1CC1)C
• InChI: InChI=1S/C19H25N5O2/c1-4-15(17-20-11-21-24(17)5-2)22-19(26)14-7-6-12(3)16(10-14)23-18(25)13-8-9-13/h6-7,10-11,13,15H,4-5,8-9H2,1-3H3,(H,22,26)(H,23,25)
• InChIKey: IKCRSGGPWCINJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropaneamido-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-4-methylbenzamide
• IUPAC传统名: 3-cyclopropaneamido-N-[1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-4-methylbenzamide
• 别名: 3-[(cyclopropylcarbonyl)amino]-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.757965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.565526
• LogD (pH = 7.4): 2.5655642
• Log P: 2.5655646
• 摩尔折射率: 113.1201 cm^3
• 极化性: 37.424152 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.91
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7