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

• ChemBase编号: 400223
• 分子式: C25H27N5O2
• 平均质量: 429.51418
• 单一同位素质量: 429.21647513
• SMILES: c12c(nn(c1CCN(C2)Cc1cn(c2c1cccc2)C)Cc1ccncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cn(c2c1cccc2)C)Cc1ccncc1
• InChI: InChI=1S/C25H27N5O2/c1-3-32-25(31)24-21-17-29(16-19-15-28(2)22-7-5-4-6-20(19)22)13-10-23(21)30(27-24)14-18-8-11-26-12-9-18/h4-9,11-12,15H,3,10,13-14,16-17H2,1-2H3
• InChIKey: MDTFDKHBQLAIOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(1-methyl-1H-indol-3-yl)methyl]-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(1-methylindol-3-yl)methyl]-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(1-methyl-1H-indol-3-yl)methyl]-1-(4-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): 1.4805293
• LogD (pH = 7.4): 3.0191572
• Log P: 3.173538
• 摩尔折射率: 136.255 cm^3
• 极化性: 48.508614 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.53
• LOG S: -5.47
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5