ethyl 5-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 331512
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCn1c(ncc1)C)CCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CCn1ccnc1C)CCc1ccccc1
• InChI: InChI=1S/C24H29N5O3/c1-3-32-24(31)23-20-17-28(22(30)11-14-27-16-12-25-18(27)2)13-10-21(20)29(26-23)15-9-19-7-5-4-6-8-19/h4-8,12,16H,3,9-11,13-15,17H2,1-2H3
• InChIKey: HDQAOHAZXZYOCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[3-(2-methylimidazol-1-yl)propanoyl]-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-1-(2-phenylethyl)-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): 0.98724294
• LogD (pH = 7.4): 1.7559987
• Log P: 1.9997131
• 摩尔折射率: 133.3328 cm^3
• 极化性: 46.242546 Å^3
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.16
• LOG S: -5.84
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 7