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

• ChemBase编号: 702718
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc2c(OCC2)cc1)c1cc2c(OCO2)cc1
• Canonical SMILES: C1Oc2c(C1)cc(cc2)CN1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H21N3O3/c1-3-19-15(6-8-26-19)9-14(1)11-25-7-5-18-17(12-25)22(24-23-18)16-2-4-20-21(10-16)28-13-27-20/h1-4,9-10H,5-8,11-13H2,(H,23,24)
• InChIKey: RBPPSMNMXDUQSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(1,3-benzodioxol-5-yl)-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1760958
• LogD (pH = 7.4): 2.8319633
• Log P: 3.2130144
• 摩尔折射率: 106.5021 cm^3
• 极化性: 41.77115 Å^3
• 极化表面积: 59.61 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: 5
• 质子供体: 1
• Log P: 3.63
• LOG S: -3.8
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 3