2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-3-(trifluoromethyl)pyridine

• ChemBase编号: 772983
• 分子式: C18H14F4N4
• 平均质量: 362.3241728
• 单一同位素质量: 362.11545935
• SMILES: c12c(CN(c3c(C(F)(F)F)cccn3)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C18H14F4N4/c19-14-5-3-12(4-6-14)9-26-16-11-25(10-13(16)8-24-26)17-15(18(20,21)22)2-1-7-23-17/h1-8H,9-11H2
• InChIKey: FGXVWSYHSNAJKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-3-(trifluoromethyl)pyridine
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-3-(trifluoromethyl)pyridine
• 别名: 1-(4-fluorobenzyl)-5-[3-(trifluoromethyl)pyridin-2-yl]-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.788821
• LogD (pH = 7.4): 4.0225945
• Log P: 4.02666
• 摩尔折射率: 101.394 cm^3
• 极化性: 32.08984 Å^3
• 极化表面积: 33.95 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: 3.63
• LOG S: -4.94
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3