ethyl 1-ethyl-5-[3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 735014
• 分子式: C22H25N5O4
• 平均质量: 423.465
• 单一同位素质量: 423.19065431
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCn1c(=O)c2c(nc1)cccc2)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CCn1cnc2c(c1=O)cccc2)CC
• InChI: InChI=1S/C22H25N5O4/c1-3-27-18-9-11-25(13-16(18)20(24-27)22(30)31-4-2)19(28)10-12-26-14-23-17-8-6-5-7-15(17)21(26)29/h5-8,14H,3-4,9-13H2,1-2H3
• InChIKey: DFXGUANQVQFBAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-5-[3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-ethyl-5-[3-(4-oxoquinazolin-3-yl)propanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-ethyl-5-[3-(4-oxo-3(4H)-quinazolinyl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0878832
• LogD (pH = 7.4): 1.0902576
• Log P: 1.0902879
• 摩尔折射率: 128.1597 cm^3
• 极化性: 42.850304 Å^3
• 极化表面积: 97.1 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: 7
• 质子供体: 0
• Log P: 1.15
• LOG S: -3.89
• 极化表面积: 99.32 Å^2
• 可自由旋转的化学键: 4