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

• ChemBase编号: 526948
• 分子式: C17H22N4S
• 平均质量: 314.44838
• 单一同位素质量: 314.15651772
• SMILES: n1n2c(cc1CN1Cc3c(cc(SC)cc3)CC1)CNCC2
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)Cc1cc2n(n1)CCNC2
• InChI: InChI=1S/C17H22N4S/c1-22-17-3-2-14-11-20(6-4-13(14)8-17)12-15-9-16-10-18-5-7-21(16)19-15/h2-3,8-9,18H,4-7,10-12H2,1H3
• InChIKey: PNPDMQRQBYLXTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methylsulfanyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6-(methylsulfanyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3,4-dihydro-1H-isoquinoline
• 别名: 6-(methylthio)-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): -1.6081034
• LogD (pH = 7.4): 1.5010456
• Log P: 2.1233783
• 摩尔折射率: 104.8195 cm^3
• 极化性: 35.941387 Å^3
• 极化表面积: 33.09 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: 1
• Log P: 1.08
• LOG S: -1.41
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3