2-{[5-(3-fluoropyridin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 332604
• 分子式: C21H22FN5
• 平均质量: 363.4312832
• 单一同位素质量: 363.18592395
• SMILES: c12n(nc(c1)CN1Cc3c(CC1)cccc3)CCN(C2)c1c(F)cncc1
• Canonical SMILES: Fc1cnccc1N1CCn2c(C1)cc(n2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H22FN5/c22-20-12-23-7-5-21(20)26-9-10-27-19(15-26)11-18(24-27)14-25-8-6-16-3-1-2-4-17(16)13-25/h1-5,7,11-12H,6,8-10,13-15H2
• InChIKey: IMMNCWXDLYPERY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(3-fluoropyridin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{[5-(3-fluoropyridin-4-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[5-(3-fluoro-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24129057
• LogD (pH = 7.4): 2.408581
• Log P: 2.6943588
• 摩尔折射率: 115.9133 cm^3
• 极化性: 39.006798 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.47
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3