3-(2H-1,3-benzodioxol-5-yl)-5-(1,4-dithiepan-6-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 729153
• 分子式: C18H21N3O2S2
• 平均质量: 375.50824
• 单一同位素质量: 375.10751893
• SMILES: c12c(n[nH]c1CCN(C2)C1CSCCSC1)c1cc2c(OCO2)cc1
• Canonical SMILES: C1CSCC(CS1)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H21N3O2S2/c1-2-16-17(23-11-22-16)7-12(1)18-14-8-21(4-3-15(14)19-20-18)13-9-24-5-6-25-10-13/h1-2,7,13H,3-6,8-11H2,(H,19,20)
• InChIKey: XSVBRRQNELVPDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.395097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41150606
• LogD (pH = 7.4): 2.1068408
• Log P: 2.5599334
• 摩尔折射率: 104.4761 cm^3
• 极化性: 41.38735 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.78
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 2