2-[3-(furan-2-yl)-1H-pyrazole-5-carbonyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 227612
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(cc(n[nH]1)c1occc1)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)c1[nH]nc(c1)c1ccco1
• InChI: InChI=1S/C19H19N3O4/c1-24-17-8-12-5-6-22(11-13(12)9-18(17)25-2)19(23)15-10-14(20-21-15)16-4-3-7-26-16/h3-4,7-10H,5-6,11H2,1-2H3,(H,20,21)
• InChIKey: KJRBVVTYUWXRFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(furan-2-yl)-1H-pyrazole-5-carbonyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[5-(furan-2-yl)-2H-pyrazole-3-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

登记号

• PubChem SID: 164283522
• PubChem CID: 37787947

理论计算性质

• Acid pKa: 8.601741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0374286
• LogD (pH = 7.4): 2.0119622
• Log P: 2.0377648
• 摩尔折射率: 96.4984 cm^3
• 极化性: 37.23333 Å^3
• 极化表面积: 80.59 Å^2
• 可自由旋转的化学键: 4
• 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