3-(1-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-1H-imidazol-2-yl)benzonitrile

• ChemBase编号: 689664
• 分子式: C17H14F3N5
• 平均质量: 345.3217696
• 单一同位素质量: 345.12013013
• SMILES: c1(nn(c(c1)C)CCn1c(ncc1)c1cc(C#N)ccc1)C(F)(F)F
• Canonical SMILES: N#Cc1cccc(c1)c1nccn1CCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C17H14F3N5/c1-12-9-15(17(18,19)20)23-25(12)8-7-24-6-5-22-16(24)14-4-2-3-13(10-14)11-21/h2-6,9-10H,7-8H2,1H3
• InChIKey: HHHIFRSCKJYUSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-1H-imidazol-2-yl)benzonitrile
• IUPAC传统名: 3-(1-{2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl}imidazol-2-yl)benzonitrile
• 别名: 3-(1-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-1H-imidazol-2-yl)benzonitrile

理论计算性质

Provided by Chembridge

• Log P: 2.81
• LOG S: -4.38
• 极化表面积: 59.43 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 108.4765 cm^3
• 极化性: 31.97894 Å^3
• 极化表面积: 59.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0801523
• LogD (pH = 7.4): 3.6327233
• Log P: 3.6521595