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

• ChemBase编号: 712099
• 分子式: C17H16N6
• 平均质量: 304.34914
• 单一同位素质量: 304.14364454
• SMILES: c12nc(c3c(n(nc3)CC=C)C)[nH]c1cnn2c1ccccc1
• Canonical SMILES: C=CCn1ncc(c1C)c1[nH]c2c(n1)n(nc2)c1ccccc1
• InChI: InChI=1S/C17H16N6/c1-3-9-22-12(2)14(10-18-22)16-20-15-11-19-23(17(15)21-16)13-7-5-4-6-8-13/h3-8,10-11H,1,9H2,2H3,(H,20,21)
• InChIKey: XGPSPEAQMWYNCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.736777
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7326658
• LogD (pH = 7.4): 2.7225807
• Log P: 2.7397768
• 摩尔折射率: 111.8497 cm^3
• 极化性: 35.215824 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: 3.49
• LOG S: -4.4
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5