2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 578733
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c12c([nH]nc2CC)CCN(C1)C(=O)COCc1nc2c([nH]1)cccc2
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)COCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H21N5O2/c1-2-13-12-9-23(8-7-14(12)22-21-13)18(24)11-25-10-17-19-15-5-3-4-6-16(15)20-17/h3-6H,2,7-11H2,1H3,(H,19,20)(H,21,22)
• InChIKey: QLMUNYUVTIBKOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethanone
• 别名: 5-[(1H-benzimidazol-2-ylmethoxy)acetyl]-3-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.185869
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.84640515
• LogD (pH = 7.4): 0.9175361
• Log P: 0.9185913
• 摩尔折射率: 94.3787 cm^3
• 极化性: 36.86074 Å^3
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.52
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 5