4-{[5-(3,4,5-trimethoxyphenyl)-1H,4H-pyrazolo[3,4-d]imidazol-1-yl]methyl}pyridine

• ChemBase编号: 382613
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c12nc([nH]c1cnn2Cc1ccncc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1[nH]c2c(n1)n(nc2)Cc1ccncc1
• InChI: InChI=1S/C19H19N5O3/c1-25-15-8-13(9-16(26-2)17(15)27-3)18-22-14-10-21-24(19(14)23-18)11-12-4-6-20-7-5-12/h4-10H,11H2,1-3H3,(H,22,23)
• InChIKey: FSUXAYASILMKJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(3,4,5-trimethoxyphenyl)-1H,4H-pyrazolo[3,4-d]imidazol-1-yl]methyl}pyridine
• IUPAC传统名: 4-{[5-(3,4,5-trimethoxyphenyl)-4H-pyrazolo[3,4-d]imidazol-1-yl]methyl}pyridine
• 别名: 1-(pyridin-4-ylmethyl)-5-(3,4,5-trimethoxyphenyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.270278
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5765116
• LogD (pH = 7.4): 1.749019
• Log P: 1.756934
• 摩尔折射率: 121.0209 cm^3
• 极化性: 39.06331 Å^3
• 极化表面积: 87.08 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: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.44
• 极化表面积: 87.08 Å^2
• 可自由旋转的化学键: 9