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

• ChemBase编号: 605716
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c12c(nn(c1CCN(C2)Cc1ccccc1)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccccc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H27N3O3/c1-3-30-24(28)23-21-17-26(15-18-7-5-4-6-8-18)14-13-22(21)27(25-23)16-19-9-11-20(29-2)12-10-19/h4-12H,3,13-17H2,1-2H3
• InChIKey: SIWHHZPEEAAHLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-benzyl-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-benzyl-1-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-benzyl-1-(4-methoxybenzyl)-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): 2.7709467
• LogD (pH = 7.4): 3.845933
• Log P: 3.911101
• 摩尔折射率: 128.8919 cm^3
• 极化性: 44.955055 Å^3
• 极化表面积: 56.59 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: 6
• 质子供体: 0
• Log P: 4.49
• LOG S: -4.75
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5