2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 227322
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H21N3O3/c1-23-15-8-11-6-7-21(10-12(11)9-16(15)24-2)18(22)17-13-4-3-5-14(13)19-20-17/h8-9H,3-7,10H2,1-2H3,(H,19,20)
• InChIKey: XXLCTKIKBLZOBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

登记号

• PubChem SID: 164283232
• PubChem CID: 71684314

理论计算性质

• Acid pKa: 14.451808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.182067
• LogD (pH = 7.4): 2.1820707
• Log P: 2.182071
• 摩尔折射率: 92.0065 cm^3
• 极化性: 34.062157 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds