ethyl 1-(2-methylpropyl)-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 671280
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccnc2c1cccc2)CC(C)C
• InChI: InChI=1S/C23H28N4O2/c1-4-29-23(28)22-19-15-26(12-10-21(19)27(25-22)13-16(2)3)14-17-9-11-24-20-8-6-5-7-18(17)20/h5-9,11,16H,4,10,12-15H2,1-3H3
• InChIKey: XLPSEFCTSIWUSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-methylpropyl)-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-methylpropyl)-5-(quinolin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-isobutyl-5-(4-quinolinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.370968
• LogD (pH = 7.4): 3.636573
• Log P: 3.746257
• 摩尔折射率: 125.4816 cm^3
• 极化性: 44.995377 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.15
• LOG S: -4.79
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4