1-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]propan-1-one

• ChemBase编号: 737835
• 分子式: C13H19N7OS
• 平均质量: 321.40126
• 单一同位素质量: 321.13717926
• SMILES: c12c([nH]nc2CC)CCN(C1)C(=O)CCSc1n(nnn1)C
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)CCSc1nnnn1C
• InChI: InChI=1S/C13H19N7OS/c1-3-10-9-8-20(6-4-11(9)15-14-10)12(21)5-7-22-13-16-17-18-19(13)2/h3-8H2,1-2H3,(H,14,15)
• InChIKey: GSRKIWGXXDFBII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]propan-1-one
• IUPAC传统名: 1-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]propan-1-one
• 别名: 3-ethyl-5-{3-[(1-methyl-1H-tetrazol-5-yl)thio]propanoyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.468936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.50793475
• LogD (pH = 7.4): 0.50854987
• Log P: 0.50855774
• 摩尔折射率: 99.0315 cm^3
• 极化性: 31.837324 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.9
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5