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

• ChemBase编号: 599412
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)OC)CCc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)OC)CCc1ccc(cc1)OC
• InChI: InChI=1S/C26H31N3O4/c1-4-33-26(30)25-23-18-28(17-20-7-11-22(32-3)12-8-20)15-14-24(23)29(27-25)16-13-19-5-9-21(31-2)10-6-19/h5-12H,4,13-18H2,1-3H3
• InChIKey: IVWFOPAZUBADKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(4-methoxybenzyl)-1-[2-(4-methoxyphenyl)ethyl]-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): 3.206724
• LogD (pH = 7.4): 4.011201
• Log P: 4.042091
• 摩尔折射率: 140.1101 cm^3
• 极化性: 49.23791 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.74
• LOG S: -5.09
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 6