N-{[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methylidene}-3-(trifluoromethyl)aniline

• ChemBase编号: 95748
• 分子式: C13H8ClF6N3
• 平均质量: 355.6661392
• 单一同位素质量: 355.03109427
• SMILES: n1c(c(c(n1C)Cl)/C=N/c1cc(ccc1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: Cn1nc(c(c1Cl)/C=N/c1cccc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C13H8ClF6N3/c1-23-11(14)9(10(22-23)13(18,19)20)6-21-8-4-2-3-7(5-8)12(15,16)17/h2-6H,1H3
• InChIKey: XBLMUZLJSVOHKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methylidene}-3-(trifluoromethyl)aniline
• IUPAC传统名: N-{[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene}-3-(trifluoromethyl)aniline
• 别名: N1-{[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methylidene}-3-(trifluoromethyl)aniline

登记号

• MDL号: MFCD00219058
• PubChem SID: 162082397
• PubChem CID: 2780330

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.735968
• LogD (pH = 7.4): 4.7359695
• Log P: 4.7359695
• 摩尔折射率: 86.6723 cm^3
• 极化性: 25.700346 Å^3
• 极化表面积: 30.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true