1-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-2-[4-(methylsulfanyl)phenyl]-1H-imidazole

• ChemBase编号: 631197
• 分子式: C17H20N4S
• 平均质量: 312.4325
• 单一同位素质量: 312.14086766
• SMILES: n1(c(ncc1)c1ccc(SC)cc1)C(c1cn(nc1)C)CC
• Canonical SMILES: CCC(n1ccnc1c1ccc(cc1)SC)c1cnn(c1)C
• InChI: InChI=1S/C17H20N4S/c1-4-16(14-11-19-20(2)12-14)21-10-9-18-17(21)13-5-7-15(22-3)8-6-13/h5-12,16H,4H2,1-3H3
• InChIKey: RBXZNQTYPUFASX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-2-[4-(methylsulfanyl)phenyl]-1H-imidazole
• IUPAC传统名: 1-[1-(1-methylpyrazol-4-yl)propyl]-2-[4-(methylsulfanyl)phenyl]imidazole
• 别名: 1-methyl-4-(1-{2-[4-(methylthio)phenyl]-1H-imidazol-1-yl}propyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2545733
• LogD (pH = 7.4): 3.8037317
• Log P: 3.8228698
• 摩尔折射率: 114.2288 cm^3
• 极化性: 35.912148 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.0
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5