5-[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-1-ethyl-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 520783
• 分子式: C27H39N5O3
• 平均质量: 481.63026
• 单一同位素质量: 481.30529013
• SMILES: c12c(nn(c1CCC(C2)N1CCC(N2Cc3c(cc(c(c3)OC)OC)CC2)CC1)CC)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N1CCC(CC1)N1CCc2c(C1)cc(c(c2)OC)OC)CC
• InChI: InChI=1S/C27H39N5O3/c1-5-32-23-7-6-21(16-22(23)26(29-32)27(33)28-2)30-12-9-20(10-13-30)31-11-8-18-14-24(34-3)25(35-4)15-19(18)17-31/h14-15,20-21H,5-13,16-17H2,1-4H3,(H,28,33)
• InChIKey: WPQRHUQQEFLFRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-1-ethyl-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-1-ethyl-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[4-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-1-ethyl-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.187177
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6129327
• LogD (pH = 7.4): 0.76729697
• Log P: 2.2322817
• 摩尔折射率: 150.5228 cm^3
• 极化性: 52.78349 Å^3
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.21
• LOG S: -4.6
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 3