2-{[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4,6-dimethylphenol

• ChemBase编号: 837079
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(c(cc(c1)C)C)O)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1cc(CN2CCc3c(C2)c(n[nH]3)c2ccc3c(c2)OCO3)c(c(c1)C)O
• InChI: InChI=1S/C22H23N3O3/c1-13-7-14(2)22(26)16(8-13)10-25-6-5-18-17(11-25)21(24-23-18)15-3-4-19-20(9-15)28-12-27-19/h3-4,7-9,26H,5-6,10-12H2,1-2H3,(H,23,24)
• InChIKey: WGCDTVMSEILGOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4,6-dimethylphenol
• IUPAC传统名: 2-{[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4,6-dimethylphenol
• 别名: 2-{[3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4,6-dimethylphenol

理论计算性质

JChem

• Acid pKa: 9.62285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.98803663
• LogD (pH = 7.4): 2.6658485
• Log P: 3.6679118
• 摩尔折射率: 108.7926 cm^3
• 极化性: 42.35483 Å^3
• 极化表面积: 70.61 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: 2
• Log P: 3.55
• LOG S: -3.4
• 极化表面积: 70.61 Å^2
• 可自由旋转的化学键: 3