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

• ChemBase编号: 820726
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: n1c([nH]nc1CCNC(=O)Nc1cc(CCC(=O)N(C)C)ccc1)N
• Canonical SMILES: O=C(Nc1cccc(c1)CCC(=O)N(C)C)NCCc1n[nH]c(n1)N
• InChI: InChI=1S/C16H23N7O2/c1-23(2)14(24)7-6-11-4-3-5-12(10-11)19-16(25)18-9-8-13-20-15(17)22-21-13/h3-5,10H,6-9H2,1-2H3,(H2,18,19,25)(H3,17,20,21,22)
• InChIKey: NMAJYVYBUCNFKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.450593
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.94137305
• LogD (pH = 7.4): 0.93611354
• Log P: 0.9724594
• 摩尔折射率: 97.8765 cm^3
• 极化性: 35.301132 Å^3
• 极化表面积: 129.03 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: 4
• Log P: -0.53
• LOG S: -2.58
• 极化表面积: 129.03 Å^2
• 可自由旋转的化学键: 7