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

• ChemBase编号: 351571
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c2OCOc2ccc1)C(c1ccccc1)CC
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)Cc1cccc2c1OCO2)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-2-18(16-7-4-3-5-8-16)22-19-14-26(12-11-20(19)24-25-22)13-17-9-6-10-21-23(17)28-15-27-21/h3-10,18H,2,11-15H2,1H3,(H,24,25)
• InChIKey: VEXCDRGHTOYNCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.513025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7601748
• LogD (pH = 7.4): 4.1109076
• Log P: 4.250986
• 摩尔折射率: 110.454 cm^3
• 极化性: 42.312046 Å^3
• 极化表面积: 50.38 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: 4
• 质子供体: 1
• Log P: 4.46
• LOG S: -4.74
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5