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

• ChemBase编号: 860474
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c12c(nn(c1CCN(C2)Cc1ncc[nH]1)CCc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ncc[nH]1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C22H27N5O3/c1-3-30-22(28)21-18-14-26(15-20-23-10-11-24-20)12-9-19(18)27(25-21)13-8-16-4-6-17(29-2)7-5-16/h4-7,10-11H,3,8-9,12-15H2,1-2H3,(H,23,24)
• InChIKey: LNHXLPFWGDYUHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1H-imidazol-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(1H-imidazol-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(1H-imidazol-2-ylmethyl)-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

• Acid pKa: 12.618196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5082742
• LogD (pH = 7.4): 2.1284246
• Log P: 2.1544588
• 摩尔折射率: 125.9287 cm^3
• 极化性: 43.5483 Å^3
• 极化表面积: 85.27 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: 1
• Log P: 2.65
• LOG S: -4.5
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 6