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

• ChemBase编号: 404002
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1(c(nnc1)CCNC(=O)CC(=O)Nc1c(cc(cc1)C)C)CCOC
• Canonical SMILES: COCCn1cnnc1CCNC(=O)CC(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C18H25N5O3/c1-13-4-5-15(14(2)10-13)21-18(25)11-17(24)19-7-6-16-22-20-12-23(16)8-9-26-3/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,24)(H,21,25)
• InChIKey: LWCCBJMOTXRSJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.232199
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6790366
• LogD (pH = 7.4): 0.67918944
• Log P: 0.67919207
• 摩尔折射率: 101.8166 cm^3
• 极化性: 37.17453 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: -1.16
• LOG S: -2.14
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9