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

• ChemBase编号: 595779
• 分子式: C16H21ClN6O2
• 平均质量: 364.82994
• 单一同位素质量: 364.14145162
• SMILES: c1(nc([nH]n1)C)C(NC(=O)Nc1cc(C(=O)NCCC)ccc1Cl)C
• Canonical SMILES: CCCNC(=O)c1ccc(c(c1)NC(=O)NC(c1n[nH]c(n1)C)C)Cl
• InChI: InChI=1S/C16H21ClN6O2/c1-4-7-18-15(24)11-5-6-12(17)13(8-11)21-16(25)19-9(2)14-20-10(3)22-23-14/h5-6,8-9H,4,7H2,1-3H3,(H,18,24)(H2,19,21,25)(H,20,22,23)
• InChIKey: SESBIQWHBMTZJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.026408
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.2815259
• LogD (pH = 7.4): 2.2720788
• Log P: 2.28194
• 摩尔折射率: 98.4663 cm^3
• 极化性: 35.800243 Å^3
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.63
• LOG S: -3.25
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 6