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

• ChemBase编号: 713693
• 分子式: C29H30N4O2
• 平均质量: 466.5741
• 单一同位素质量: 466.23687622
• SMILES: c12c(nn(c1CCN(C2)CC(c1ccccc1)c1ccccc1)Cc1ncccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)CC(c1ccccc1)c1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C29H30N4O2/c1-2-35-29(34)28-26-21-32(18-16-27(26)33(31-28)19-24-15-9-10-17-30-24)20-25(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-15,17,25H,2,16,18-21H2,1H3
• InChIKey: QTOVCJUHVCRCNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2,2-diphenylethyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2,2-diphenylethyl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(2,2-diphenylethyl)-1-(2-pyridinylmethyl)-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): 2.1384544
• LogD (pH = 7.4): 3.9496093
• Log P: 4.72001
• 摩尔折射率: 149.0712 cm^3
• 极化性: 52.912544 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 4.69
• LOG S: -6.63
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7