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

• ChemBase编号: 594123
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)CCC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccnc2c1cccc2)CCC(C)C
• InChI: InChI=1S/C24H30N4O2/c1-4-30-24(29)23-20-16-27(13-11-22(20)28(26-23)14-10-17(2)3)15-18-9-12-25-21-8-6-5-7-19(18)21/h5-9,12,17H,4,10-11,13-16H2,1-3H3
• InChIKey: DYIHJLUEWYZSLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-methylbutyl)-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(3-methylbutyl)-5-(quinolin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(3-methylbutyl)-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): 2.7374067
• LogD (pH = 7.4): 4.0031466
• Log P: 4.112872
• 摩尔折射率: 130.1596 cm^3
• 极化性: 46.84004 Å^3
• 极化表面积: 60.25 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: 6
• 质子供体: 0
• Log P: 4.68
• LOG S: -5.32
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5