3,5-dimethyl-1-{3-[2-(2,3,6-trifluorophenyl)-1H-imidazol-1-yl]propyl}-1H-pyrazole

• ChemBase编号: 688674
• 分子式: C17H17F3N4
• 平均质量: 334.3388896
• 单一同位素质量: 334.14053122
• SMILES: c1(c2c(c(ccc2F)F)F)n(ccn1)CCCn1nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)CCCn1ccnc1c1c(F)ccc(c1F)F)C
• InChI: InChI=1S/C17H17F3N4/c1-11-10-12(2)24(22-11)8-3-7-23-9-6-21-17(23)15-13(18)4-5-14(19)16(15)20/h4-6,9-10H,3,7-8H2,1-2H3
• InChIKey: XRWJJCFOVLBTLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-{3-[2-(2,3,6-trifluorophenyl)-1H-imidazol-1-yl]propyl}-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-{3-[2-(2,3,6-trifluorophenyl)imidazol-1-yl]propyl}pyrazole
• 别名: 3,5-dimethyl-1-{3-[2-(2,3,6-trifluorophenyl)-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): 2.9528449
• LogD (pH = 7.4): 3.148487
• Log P: 3.1518002
• 摩尔折射率: 107.2593 cm^3
• 极化性: 31.784555 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.71
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5