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

• ChemBase编号: 426106
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C20H22N4O3/c1-23-7-4-5-17(23)15-11-16(22-21-15)20(25)24-8-6-13-9-18(26-2)19(27-3)10-14(13)12-24/h4-5,7,9-11H,6,8,12H2,1-3H3,(H,21,22)
• InChIKey: BVUZXOYTPSCZDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3427725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.201008
• LogD (pH = 7.4): 2.1962738
• Log P: 2.2010794
• 摩尔折射率: 103.6405 cm^3
• 极化性: 39.80722 Å^3
• 极化表面积: 72.38 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: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.73
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 4