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

• ChemBase编号: 816831
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)O)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H27N3O4/c1-3-31-24(29)23-21-16-26(14-17-4-8-19(28)9-5-17)13-12-22(21)27(25-23)15-18-6-10-20(30-2)11-7-18/h4-11,28H,3,12-16H2,1-2H3
• InChIKey: MEVYWVGIBAGRSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.489559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7452557
• LogD (pH = 7.4): 3.5708933
• Log P: 3.6075356
• 摩尔折射率: 130.8728 cm^3
• 极化性: 45.560955 Å^3
• 极化表面积: 76.82 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: 1
• Log P: 3.83
• LOG S: -4.9
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5