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

• ChemBase编号: 360914
• 分子式: C17H17FN4
• 平均质量: 296.3420832
• 单一同位素质量: 296.14372478
• SMILES: c1(n2c(nc(c1)CC)ccn2)N1Cc2c(CC1)ccc(c2)F
• Canonical SMILES: CCc1cc(N2CCc3c(C2)cc(cc3)F)n2c(n1)ccn2
• InChI: InChI=1S/C17H17FN4/c1-2-15-10-17(22-16(20-15)5-7-19-22)21-8-6-12-3-4-14(18)9-13(12)11-21/h3-5,7,9-10H,2,6,8,11H2,1H3
• InChIKey: JRNNCRPQHOWLGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-7-fluoro-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-7-fluoro-3,4-dihydro-1H-isoquinoline
• 别名: 2-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-7-fluoro-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): 3.589231
• LogD (pH = 7.4): 3.5892766
• Log P: 3.589277
• 摩尔折射率: 94.8125 cm^3
• 极化性: 31.091835 Å^3
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.24
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 2