N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-N'-(2-methylphenyl)propanediamide

• ChemBase编号: 709027
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(n(cnn1)CCCOC)C(NC(=O)CC(=O)Nc1c(C)cccc1)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)CC(=O)Nc1ccccc1C)C
• InChI: InChI=1S/C18H25N5O3/c1-13-7-4-5-8-15(13)21-17(25)11-16(24)20-14(2)18-22-19-12-23(18)9-6-10-26-3/h4-5,7-8,12,14H,6,9-11H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: WLLDCWLYZTUETQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-N'-(2-methylphenyl)propanediamide
• IUPAC传统名: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-N'-(2-methylphenyl)propanediamide
• 别名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-N'-(2-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 12.667673
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5573704
• LogD (pH = 7.4): 0.5574783
• Log P: 0.5574819
• 摩尔折射率: 101.4353 cm^3
• 极化性: 37.24879 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.04
• LOG S: -2.24
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9