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

• ChemBase编号: 482473
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c([nH]1)cccc2)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1nc2c([nH]1)cccc2)CC
• InChI: InChI=1S/C19H23N5O2/c1-3-24-16-9-10-23(11-13(16)18(22-24)19(25)26-4-2)12-17-20-14-7-5-6-8-15(14)21-17/h5-8H,3-4,9-12H2,1-2H3,(H,20,21)
• InChIKey: UFOHJKMVLKMHAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1H-1,3-benzodiazol-2-ylmethyl)-1-ethyl-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-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(1H-benzimidazol-2-ylmethyl)-1-ethyl-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): 1.8322468
• LogD (pH = 7.4): 2.0566943
• Log P: 2.0605319
• 摩尔折射率: 110.8022 cm^3
• 极化性: 39.001865 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.16
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 3