ethyl 5-[(4-hydroxyphenyl)methyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 769913
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)O)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)O)CCCc1ccccc1
• InChI: InChI=1S/C25H29N3O3/c1-2-31-25(30)24-22-18-27(17-20-10-12-21(29)13-11-20)16-14-23(22)28(26-24)15-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-13,29H,2,6,9,14-18H2,1H3
• InChIKey: JIDNORPAADHHMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(4-hydroxyphenyl)methyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(4-hydroxyphenyl)methyl]-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(4-hydroxybenzyl)-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.489545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.653279
• LogD (pH = 7.4): 4.463229
• Log P: 4.498437
• 摩尔折射率: 133.7656 cm^3
• 极化性: 46.650692 Å^3
• 极化表面积: 67.59 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: 6
• 质子供体: 1
• Log P: 4.62
• LOG S: -6.03
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7