N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 705904
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCn1nc(nc1C)C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCCn1nc(nc1C)C
• InChI: InChI=1S/C15H24N6O/c1-10(2)14-16-6-8-20(14)11(3)15(22)17-7-9-21-13(5)18-12(4)19-21/h6,8,10-11H,7,9H2,1-5H3,(H,17,22)
• InChIKey: QQCZHYVOCVGSGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(2-isopropylimidazol-1-yl)propanamide
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.056319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1271884
• LogD (pH = 7.4): 1.0177907
• Log P: 1.1535314
• 摩尔折射率: 96.0806 cm^3
• 极化性: 32.07152 Å^3
• 极化表面积: 77.63 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: 1
• Log P: -0.3
• LOG S: -2.47
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6