4-{1-[(2-methoxyphenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-3-methyl-1-propyl-1H-pyrazole

• ChemBase编号: 534570
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c12nc(c3c(nn(c3)CCC)C)[nH]c1cnn2Cc1c(OC)cccc1
• Canonical SMILES: CCCn1nc(c(c1)c1[nH]c2c(n1)n(nc2)Cc1ccccc1OC)C
• InChI: InChI=1S/C19H22N6O/c1-4-9-24-12-15(13(2)23-24)18-21-16-10-20-25(19(16)22-18)11-14-7-5-6-8-17(14)26-3/h5-8,10,12H,4,9,11H2,1-3H3,(H,21,22)
• InChIKey: JTXBVDABXYSEAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-methoxyphenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-3-methyl-1-propyl-1H-pyrazole
• IUPAC传统名: 4-{1-[(2-methoxyphenyl)methyl]-4H-pyrazolo[3,4-d]imidazol-5-yl}-3-methyl-1-propylpyrazole
• 别名: 1-(2-methoxybenzyl)-5-(3-methyl-1-propyl-1H-pyrazol-4-yl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.760249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.717529
• LogD (pH = 7.4): 2.7121422
• Log P: 2.7285097
• 摩尔折射率: 133.0189 cm^3
• 极化性: 38.9494 Å^3
• 极化表面积: 73.55 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: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.76
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 6