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

• ChemBase编号: 541880
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cscc1)c1cc2c(OCO2)cc1
• Canonical SMILES: c1scc(c1)CN1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H17N3O2S/c1-2-16-17(23-11-22-16)7-13(1)18-14-9-21(5-3-15(14)19-20-18)8-12-4-6-24-10-12/h1-2,4,6-7,10H,3,5,8-9,11H2,(H,19,20)
• InChIKey: WENAFFHCUSHWQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.395094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83626205
• LogD (pH = 7.4): 2.5666378
• Log P: 3.111239
• 摩尔折射率: 93.8351 cm^3
• 极化性: 36.86415 Å^3
• 极化表面积: 50.38 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: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -3.36
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3