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

• ChemBase编号: 472163
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C20H21N3O4/c1-12-4-5-17(27-12)15-10-16(22-21-15)20(24)23-7-6-13-8-18(25-2)19(26-3)9-14(13)11-23/h4-5,8-10H,6-7,11H2,1-3H3,(H,21,22)
• InChIKey: QUQSCRJSSBYQHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-2-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 8.661506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2370327
• LogD (pH = 7.4): 2.214752
• Log P: 2.2373261
• 摩尔折射率: 101.6481 cm^3
• 极化性: 38.99453 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.28
• 极化表面积: 80.59 Å^2
• 可自由旋转的化学键: 4