2-(4-{1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}-1,2,3,6-tetrahydropyridin-1-yl)ethan-1-ol

• ChemBase编号: 833453
• 分子式: C17H18F3N3O
• 平均质量: 337.3395296
• 单一同位素质量: 337.14019687
• SMILES: n1(ncc(c1)C1=CCN(CC1)CCO)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCCN1CCC(=CC1)c1cnn(c1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O/c18-17(19,20)15-2-1-3-16(10-15)23-12-14(11-21-23)13-4-6-22(7-5-13)8-9-24/h1-4,10-12,24H,5-9H2
• InChIKey: OYWYHKMVYZLIMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}-1,2,3,6-tetrahydropyridin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl}-3,6-dihydro-2H-pyridin-1-yl)ethanol
• 别名: 2-[4-{1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}-3,6-dihydropyridin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23076676
• LogD (pH = 7.4): 1.9846857
• Log P: 2.623985
• 摩尔折射率: 88.0974 cm^3
• 极化性: 32.5329 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.55
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4