ethyl 4-{[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 516282
• 分子式: C23H32N4O4
• 平均质量: 428.52458
• 单一同位素质量: 428.24235552
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(N2Cc3c(cc(c(c3)OC)OC)CC2)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C23H32N4O4/c1-4-31-23(28)22-18(12-24-25-22)13-26-8-5-6-19(15-26)27-9-7-16-10-20(29-2)21(30-3)11-17(16)14-27/h10-12,19H,4-9,13-15H2,1-3H3,(H,24,25)
• InChIKey: RVBUGSURVWVXML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-{[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-{[3-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.969167
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.31296712
• LogD (pH = 7.4): 2.07492
• Log P: 2.69819
• 摩尔折射率: 120.7689 cm^3
• 极化性: 46.137478 Å^3
• 极化表面积: 79.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.09
• LOG S: -2.33
• 极化表面积: 79.92 Å^2
• 可自由旋转的化学键: 4