3-(2-methoxyphenyl)-5-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 432631
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c2n(nc1)cccn2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c2c1CN(CC2)Cc1cnn2c1nccc2
• InChI: InChI=1S/C20H20N6O/c1-27-18-6-3-2-5-15(18)19-16-13-25(10-7-17(16)23-24-19)12-14-11-22-26-9-4-8-21-20(14)26/h2-6,8-9,11H,7,10,12-13H2,1H3,(H,23,24)
• InChIKey: XVXAJDDDAVUIEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-5-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(2-methoxyphenyl)-5-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(2-methoxyphenyl)-5-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.174688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38912302
• LogD (pH = 7.4): 1.9559635
• Log P: 2.229619
• 摩尔折射率: 115.1412 cm^3
• 极化性: 40.34102 Å^3
• 极化表面积: 71.34 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: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.78
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 4