ethyl 1-benzyl-5-[1-(pyridin-2-yl)piperidine-3-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 389890
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: c12c(nn(c1CCN(C(=O)C1CN(c3ncccc3)CCC1)C2)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C1CCCN(C1)c1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C27H31N5O3/c1-2-35-27(34)25-22-19-31(16-13-23(22)32(29-25)17-20-9-4-3-5-10-20)26(33)21-11-8-15-30(18-21)24-12-6-7-14-28-24/h3-7,9-10,12,14,21H,2,8,11,13,15-19H2,1H3
• InChIKey: DACCUVQMFNVRSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-benzyl-5-[1-(pyridin-2-yl)piperidine-3-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-benzyl-5-[1-(pyridin-2-yl)piperidine-3-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-benzyl-5-{[1-(2-pyridinyl)-3-piperidinyl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.601911
• LogD (pH = 7.4): 3.4379487
• Log P: 3.481632
• 摩尔折射率: 146.3147 cm^3
• 极化性: 50.92784 Å^3
• 极化表面积: 80.56 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: 0
• Log P: 3.5
• LOG S: -6.79
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5