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

• ChemBase编号: 641862
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: c12c([nH]c(n1)c1c(n(nc1)CC=C)C)c(nn2c1ccccc1)C
• Canonical SMILES: C=CCn1ncc(c1C)c1nc2c([nH]1)c(nn2c1ccccc1)C
• InChI: InChI=1S/C18H18N6/c1-4-10-23-13(3)15(11-19-23)17-20-16-12(2)22-24(18(16)21-17)14-8-6-5-7-9-14/h4-9,11H,1,10H2,2-3H3,(H,20,21)
• InChIKey: CQRSVYUBRDEYMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{3-methyl-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-{3-methyl-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)-3-methyl-1-phenyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.61779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.863478
• LogD (pH = 7.4): 2.8487272
• Log P: 2.871147
• 摩尔折射率: 116.4412 cm^3
• 极化性: 36.97981 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: 3.76
• LOG S: -4.73
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6