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

• ChemBase编号: 520731
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc(ccc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)Cc1cccc(n1)C
• InChI: InChI=1S/C20H22N4O/c1-14-5-3-7-16(21-14)12-24-10-9-19-18(13-24)20(23-22-19)15-6-4-8-17(11-15)25-2/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,23)
• InChIKey: WAZJFKYAKVFJMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.348884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87180936
• LogD (pH = 7.4): 2.3476546
• Log P: 2.5450618
• 摩尔折射率: 99.338 cm^3
• 极化性: 39.17564 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.73
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3