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

• ChemBase编号: 391855
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(n(cnn1)CCC)CNC(=O)Nc1cc(NC(=O)CC)c(cc1)C
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1ccc(c(c1)NC(=O)CC)C
• InChI: InChI=1S/C17H24N6O2/c1-4-8-23-11-19-22-15(23)10-18-17(25)20-13-7-6-12(3)14(9-13)21-16(24)5-2/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,21,24)(H2,18,20,25)
• InChIKey: AQYQYWXTGOGMRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.494993
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3743602
• LogD (pH = 7.4): 1.3744768
• Log P: 1.3744786
• 摩尔折射率: 100.3054 cm^3
• 极化性: 35.830765 Å^3
• 极化表面积: 100.94 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: 3
• Log P: 1.89
• LOG S: -3.33
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 7