1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-one

• ChemBase编号: 646744
• 分子式: C16H15N7O3
• 平均质量: 353.3354
• 单一同位素质量: 353.12363738
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cc1nnn[nH]1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2)Cc1nnn[nH]1
• InChI: InChI=1S/C16H15N7O3/c24-15(6-14-18-21-22-19-14)23-4-3-11-10(7-23)16(20-17-11)9-1-2-12-13(5-9)26-8-25-12/h1-2,5H,3-4,6-8H2,(H,17,20)(H,18,19,21,22)
• InChIKey: VZMVBOBFJAGONZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)ethanone
• 别名: 3-(1,3-benzodioxol-5-yl)-5-(1H-tetrazol-5-ylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 4.2506
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.81590587
• LogD (pH = 7.4): -1.298753
• Log P: 0.30089277
• 摩尔折射率: 92.8476 cm^3
• 极化性: 34.94843 Å^3
• 极化表面积: 121.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.35
• 极化表面积: 121.91 Å^2
• 可自由旋转的化学键: 3