ethyl 5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 338322
• 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)Cn1nc(cc1C)C)CCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)Cn1nc(cc1C)C)CCc1ccccc1
• InChI: InChI=1S/C24H29N5O3/c1-4-32-24(31)23-20-15-27(22(30)16-29-18(3)14-17(2)25-29)12-11-21(20)28(26-23)13-10-19-8-6-5-7-9-19/h5-9,14H,4,10-13,15-16H2,1-3H3
• InChIKey: RPYFZGPYFJUTEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-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): 2.2907035
• LogD (pH = 7.4): 2.2931893
• Log P: 2.293221
• 摩尔折射率: 144.9858 cm^3
• 极化性: 46.15607 Å^3
• 极化表面积: 82.25 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: 7
• 质子供体: 0
• Log P: 2.78
• LOG S: -6.5
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 6