dimethyl[2-(3-{3-[4-(trifluoromethyl)pyridin-2-yl]phenyl}-1H-pyrazol-1-yl)ethyl]amine

• ChemBase编号: 777784
• 分子式: C19H19F3N4
• 平均质量: 360.3761696
• 单一同位素质量: 360.15618129
• SMILES: n1c(ccn1CCN(C)C)c1cc(c2cc(C(F)(F)F)ccn2)ccc1
• Canonical SMILES: CN(CCn1ccc(n1)c1cccc(c1)c1nccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H19F3N4/c1-25(2)10-11-26-9-7-17(24-26)14-4-3-5-15(12-14)18-13-16(6-8-23-18)19(20,21)22/h3-9,12-13H,10-11H2,1-2H3
• InChIKey: NYOSMSMYVCPDBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-(3-{3-[4-(trifluoromethyl)pyridin-2-yl]phenyl}-1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: dimethyl[2-(3-{3-[4-(trifluoromethyl)pyridin-2-yl]phenyl}pyrazol-1-yl)ethyl]amine
• 别名: N,N-dimethyl-2-(3-{3-[4-(trifluoromethyl)-2-pyridinyl]phenyl}-1H-pyrazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1020308
• LogD (pH = 7.4): 2.8243523
• Log P: 4.1460776
• 摩尔折射率: 106.3257 cm^3
• 极化性: 37.831097 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 4.24
• LOG S: -4.44
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5