propan-2-yl 2-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate

• ChemBase编号: 586974
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c12n(nc(c1)CN1Cc3c(CC1)ccc(c3)F)CCN(C(=O)OC(C)C)C2
• Canonical SMILES: CC(OC(=O)N1CCn2c(C1)cc(n2)CN1CCc2c(C1)cc(cc2)F)C
• InChI: InChI=1S/C20H25FN4O2/c1-14(2)27-20(26)24-7-8-25-19(13-24)10-18(22-25)12-23-6-5-15-3-4-17(21)9-16(15)11-23/h3-4,9-10,14H,5-8,11-13H2,1-2H3
• InChIKey: XLINNHYUDJQFBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 2-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• IUPAC传统名: isopropyl 2-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• 别名: isopropyl 2-[(7-fluoro-3,4-dihydro-2(1H)-isoquinolinyl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9721937
• LogD (pH = 7.4): 2.4412198
• Log P: 2.6404796
• 摩尔折射率: 112.6339 cm^3
• 极化性: 38.55249 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.25
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4