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

• ChemBase编号: 571703
• 分子式: C17H17N7O3
• 平均质量: 367.36198
• 单一同位素质量: 367.13928744
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCn1nnnc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2)CCn1cnnn1
• InChI: InChI=1S/C17H17N7O3/c25-16(4-6-24-9-18-21-22-24)23-5-3-13-12(8-23)17(20-19-13)11-1-2-14-15(7-11)27-10-26-14/h1-2,7,9H,3-6,8,10H2,(H,19,20)
• InChIKey: GHBZQDFJKDIYAJ-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]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-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]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 3-(1,3-benzodioxol-5-yl)-5-[3-(1H-tetrazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.068901
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.124179065
• LogD (pH = 7.4): 0.12427044
• Log P: 0.1242717
• 摩尔折射率: 108.0628 cm^3
• 极化性: 36.781013 Å^3
• 极化表面积: 111.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.26
• 极化表面积: 111.05 Å^2
• 可自由旋转的化学键: 4