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

• ChemBase编号: 583899
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1n2c(cc1CN1Cc3c(cc(c(c3)OC)OC)CC1)CNCC2
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)Cc1cc2n(n1)CCNC2
• InChI: InChI=1S/C18H24N4O2/c1-23-17-7-13-3-5-21(11-14(13)8-18(17)24-2)12-15-9-16-10-19-4-6-22(16)20-15/h7-9,19H,3-6,10-12H2,1-2H3
• InChIKey: PTXMXINWUKPPKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.455324
• LogD (pH = 7.4): 0.5912144
• Log P: 1.1798186
• 摩尔折射率: 104.987 cm^3
• 极化性: 36.08384 Å^3
• 极化表面积: 51.55 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: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -0.87
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 4