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

• ChemBase编号: 589453
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c([nH]1)cccc2)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1nc2c([nH]1)cccc2)CCCc1ccccc1
• InChI: InChI=1S/C26H29N5O2/c1-2-33-26(32)25-20-17-30(18-24-27-21-12-6-7-13-22(21)28-24)16-14-23(20)31(29-25)15-8-11-19-9-4-3-5-10-19/h3-7,9-10,12-13H,2,8,11,14-18H2,1H3,(H,27,28)
• InChIKey: RYLAGWYXHMHDEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1H-1,3-benzodiazol-2-ylmethyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(1H-1,3-benzodiazol-2-ylmethyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(1H-benzimidazol-2-ylmethyl)-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 11.480139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9331858
• LogD (pH = 7.4): 4.1575904
• Log P: 4.161427
• 摩尔折射率: 140.0222 cm^3
• 极化性: 50.37532 Å^3
• 极化表面积: 76.04 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: 1
• Log P: 4.71
• LOG S: -6.41
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7