3-[4-({[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide

• ChemBase编号: 653888
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(ncnn1CC)C(NC(=O)Nc1ccc(CCC(=O)N(C)C)cc1)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)Nc1ccc(cc1)CCC(=O)N(C)C)C
• InChI: InChI=1S/C18H26N6O2/c1-5-24-17(19-12-20-24)13(2)21-18(26)22-15-9-6-14(7-10-15)8-11-16(25)23(3)4/h6-7,9-10,12-13H,5,8,11H2,1-4H3,(H2,21,22,26)
• InChIKey: MPJXKLABVDLAFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-({[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• IUPAC传统名: 3-[4-({[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• 别名: 3-{4-[({[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}carbonyl)amino]phenyl}-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.502004
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2883263
• LogD (pH = 7.4): 1.2883645
• Log P: 1.2883654
• 摩尔折射率: 113.2782 cm^3
• 极化性: 37.742535 Å^3
• 极化表面积: 92.15 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: 0.56
• LOG S: -2.29
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7