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

• ChemBase编号: 601939
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: c12c(nn(c1CCN(C2)Cc1c(=O)c2c(oc1)cccc2)CC1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1coc2c(c1=O)cccc2)CC1CC1
• InChI: InChI=1S/C23H25N3O4/c1-2-29-23(28)21-18-13-25(10-9-19(18)26(24-21)11-15-7-8-15)12-16-14-30-20-6-4-3-5-17(20)22(16)27/h3-6,14-15H,2,7-13H2,1H3
• InChIKey: FNTPJKAPPBJHBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(cyclopropylmethyl)-5-[(4-oxo-4H-chromen-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(cyclopropylmethyl)-5-[(4-oxochromen-3-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(cyclopropylmethyl)-5-[(4-oxo-4H-chromen-3-yl)methyl]-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): 2.5631266
• LogD (pH = 7.4): 2.7011633
• Log P: 2.7032404
• 摩尔折射率: 124.3041 cm^3
• 极化性: 42.941254 Å^3
• 极化表面积: 73.66 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: 3.02
• LOG S: -4.11
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5