5-methyl-1-phenyl-4-[1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrazole

• ChemBase编号: 723277
• 分子式: C19H16N6S
• 平均质量: 360.43554
• 单一同位素质量: 360.11571554
• SMILES: c12nc(c3c(n(nc3)c3ccccc3)C)[nH]c1cnn2Cc1sccc1
• Canonical SMILES: Cc1c(cnn1c1ccccc1)c1[nH]c2c(n1)n(nc2)Cc1cccs1
• InChI: InChI=1S/C19H16N6S/c1-13-16(10-21-25(13)14-6-3-2-4-7-14)18-22-17-11-20-24(19(17)23-18)12-15-8-5-9-26-15/h2-11H,12H2,1H3,(H,22,23)
• InChIKey: BTCADBDRWNWOBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-phenyl-4-[1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrazole
• IUPAC传统名: 5-methyl-1-phenyl-4-[1-(thiophen-2-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]pyrazole
• 别名: 5-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-1-(2-thienylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.824727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.634349
• LogD (pH = 7.4): 3.6317
• Log P: 3.6458814
• 摩尔折射率: 124.1895 cm^3
• 极化性: 39.911007 Å^3
• 极化表面积: 64.32 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: 3
• 质子供体: 1
• Log P: 4.36
• LOG S: -5.55
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5