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

• ChemBase编号: 518636
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: C(=O)(Nc1c(CCC(=O)N(C)C)cccc1)NC(Cn1ncnc1)C
• Canonical SMILES: CC(Cn1cncn1)NC(=O)Nc1ccccc1CCC(=O)N(C)C
• InChI: InChI=1S/C17H24N6O2/c1-13(10-23-12-18-11-19-23)20-17(25)21-15-7-5-4-6-14(15)8-9-16(24)22(2)3/h4-7,11-13H,8-10H2,1-3H3,(H2,20,21,25)
• InChIKey: GTQCOUMRCUUCAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.259992
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7832114
• LogD (pH = 7.4): 0.78344595
• Log P: 0.7834495
• 摩尔折射率: 108.6039 cm^3
• 极化性: 35.987293 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: -0.06
• LOG S: -2.97
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7