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

• ChemBase编号: 612523
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)CC1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccnc2c1cccc2)CC1CC1
• InChI: InChI=1S/C23H26N4O2/c1-2-29-23(28)22-19-15-26(12-10-21(19)27(25-22)13-16-7-8-16)14-17-9-11-24-20-6-4-3-5-18(17)20/h3-6,9,11,16H,2,7-8,10,12-15H2,1H3
• InChIKey: JVOXVUUVFNVKLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(cyclopropylmethyl)-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(cyclopropylmethyl)-5-(quinolin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(cyclopropylmethyl)-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): 1.9072559
• LogD (pH = 7.4): 3.1728504
• Log P: 3.282531
• 摩尔折射率: 123.6794 cm^3
• 极化性: 44.261658 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: 3.67
• LOG S: -4.72
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5