5-[(3,5-dimethoxyphenyl)methyl]-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 646822
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(cc(c1)OC)OC)c1ccccc1
• Canonical SMILES: COc1cc(CN2CCc3c(C2)c(n[nH]3)c2ccccc2)cc(c1)OC
• InChI: InChI=1S/C21H23N3O2/c1-25-17-10-15(11-18(12-17)26-2)13-24-9-8-20-19(14-24)21(23-22-20)16-6-4-3-5-7-16/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,22,23)
• InChIKey: PDBSXDIKZMKXIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dimethoxyphenyl)methyl]-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-[(3,5-dimethoxyphenyl)methyl]-3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-(3,5-dimethoxybenzyl)-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.392959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4123535
• LogD (pH = 7.4): 3.0449233
• Log P: 3.392221
• 摩尔折射率: 103.8888 cm^3
• 极化性: 40.82327 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: 4.0
• LOG S: -3.83
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3