5,8-difluoro-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 820061
• 分子式: C16H18F2N4
• 平均质量: 304.3377264
• 单一同位素质量: 304.14995304
• SMILES: n1n2c(cc1CN1Cc3c(CC1)c(ccc3F)F)CNCC2
• Canonical SMILES: Fc1ccc(c2c1CN(CC2)Cc1nn2c(c1)CNCC2)F
• InChI: InChI=1S/C16H18F2N4/c17-15-1-2-16(18)14-10-21(5-3-13(14)15)9-11-7-12-8-19-4-6-22(12)20-11/h1-2,7,19H,3-6,8-10H2
• InChIKey: KHRFZFMXUZNVBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,8-difluoro-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 5,8-difluoro-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3,4-dihydro-1H-isoquinoline
• 别名: 5,8-difluoro-2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7445859
• LogD (pH = 7.4): 1.2245668
• Log P: 1.780565
• 摩尔折射率: 92.4934 cm^3
• 极化性: 30.4032 Å^3
• 极化表面积: 33.09 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: 3
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.06
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 2