2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 588835
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1c(n2ncnc2)cccc1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C18H22N6O/c1-13(2)17-20-8-9-23(17)14(3)18(25)21-10-15-6-4-5-7-16(15)24-12-19-11-22-24/h4-9,11-14H,10H2,1-3H3,(H,21,25)
• InChIKey: OYKYNOOCOPWUCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.930773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0814942
• LogD (pH = 7.4): 1.8996654
• Log P: 2.0322917
• 摩尔折射率: 96.9974 cm^3
• 极化性: 36.94595 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: 0.96
• LOG S: -2.49
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6