ethyl 5-[(2-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: 394928
• 分子式: C25H27N5O2
• 平均质量: 429.51418
• 单一同位素质量: 429.21647513
• SMILES: c12c(nn(c1CCN(C2)Cc1c([nH]c2c1cccc2)C)Cc1ccncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1c(C)[nH]c2c1cccc2)Cc1ccncc1
• InChI: InChI=1S/C25H27N5O2/c1-3-32-25(31)24-21-16-29(15-20-17(2)27-22-7-5-4-6-19(20)22)13-10-23(21)30(28-24)14-18-8-11-26-12-9-18/h4-9,11-12,27H,3,10,13-16H2,1-2H3
• InChIKey: DDWOXVWZXYCSLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(2-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-[(2-methyl-1H-indol-3-yl)methyl]-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(2-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

• Acid pKa: 16.183462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2980245
• LogD (pH = 7.4): 2.9397447
• Log P: 3.1494231
• 摩尔折射率: 136.508 cm^3
• 极化性: 48.510147 Å^3
• 极化表面积: 76.04 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: 6
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.58
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5