5-[(2,4-dimethoxyphenyl)methyl]-3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 476298
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(cc(cc1)OC)OC)c1cc(OC)ccc1
• Canonical SMILES: COc1ccc(c(c1)OC)CN1CCc2c(C1)c(n[nH]2)c1cccc(c1)OC
• InChI: InChI=1S/C22H25N3O3/c1-26-17-6-4-5-15(11-17)22-19-14-25(10-9-20(19)23-24-22)13-16-7-8-18(27-2)12-21(16)28-3/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,23,24)
• InChIKey: ULNGDUBEXWKGIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,4-dimethoxyphenyl)methyl]-3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-[(2,4-dimethoxyphenyl)methyl]-3-(3-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-(2,4-dimethoxybenzyl)-3-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.348898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.370131
• LogD (pH = 7.4): 2.9491081
• Log P: 3.2345498
• 摩尔折射率: 110.352 cm^3
• 极化性: 43.32094 Å^3
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.04
• LOG S: -3.69
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 3