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

• ChemBase编号: 394999
• 分子式: C16H16N6S
• 平均质量: 324.40344
• 单一同位素质量: 324.11571554
• SMILES: c12nc(c3c(n(nc3)CC=C)C)[nH]c1cnn2Cc1sccc1
• Canonical SMILES: C=CCn1ncc(c1C)c1[nH]c2c(n1)n(nc2)Cc1cccs1
• InChI: InChI=1S/C16H16N6S/c1-3-6-21-11(2)13(8-17-21)15-19-14-9-18-22(16(14)20-15)10-12-5-4-7-23-12/h3-5,7-9H,1,6,10H2,2H3,(H,19,20)
• InChIKey: JZXXDHILMRWNEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.838519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.707379
• LogD (pH = 7.4): 2.7054179
• Log P: 2.719173
• 摩尔折射率: 123.8939 cm^3
• 极化性: 34.91792 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.29
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6