2-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 463810
• 分子式: C18H17F3N4
• 平均质量: 346.3495896
• 单一同位素质量: 346.14053122
• SMILES: c1(n2c(nc(c1)CC)ccn2)N1Cc2cc(C(F)(F)F)ccc2CC1
• Canonical SMILES: CCc1nc2ccnn2c(c1)N1CCc2c(C1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C18H17F3N4/c1-2-15-10-17(25-16(23-15)5-7-22-25)24-8-6-12-3-4-14(18(19,20)21)9-13(12)11-24/h3-5,7,9-10H,2,6,8,11H2,1H3
• InChIKey: UMCCZIRFQWNLMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3243775
• LogD (pH = 7.4): 4.324423
• Log P: 4.324424
• 摩尔折射率: 100.5698 cm^3
• 极化性: 32.474537 Å^3
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.89
• LOG S: -5.05
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 3