1-methyl-4-{3-[1-(4,4,4-trifluorobutyl)-1H-pyrazol-3-yl]phenyl}-1H-pyrazole

• ChemBase编号: 584447
• 分子式: C17H17F3N4
• 平均质量: 334.3388896
• 单一同位素质量: 334.14053122
• SMILES: n1c(ccn1CCCC(F)(F)F)c1cc(c2cn(nc2)C)ccc1
• Canonical SMILES: Cn1ncc(c1)c1cccc(c1)c1ccn(n1)CCCC(F)(F)F
• InChI: InChI=1S/C17H17F3N4/c1-23-12-15(11-21-23)13-4-2-5-14(10-13)16-6-9-24(22-16)8-3-7-17(18,19)20/h2,4-6,9-12H,3,7-8H2,1H3
• InChIKey: CMDHZPOXFBDTFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{3-[1-(4,4,4-trifluorobutyl)-1H-pyrazol-3-yl]phenyl}-1H-pyrazole
• IUPAC传统名: 1-methyl-4-{3-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]phenyl}pyrazole
• 别名: 3-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]-1-(4,4,4-trifluorobutyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.023154
• LogD (pH = 7.4): 4.0233254
• Log P: 4.0233274
• 摩尔折射率: 108.4221 cm^3
• 极化性: 33.966816 Å^3
• 极化表面积: 35.64 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: 2
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.5
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5