4-{[2-(4-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}-1-(2-methylphenyl)-1H-pyrazole

• ChemBase编号: 442978
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: c1(c2n(Cc3cn(nc3)c3c(C)cccc3)ccn2)nc(c[nH]1)C
• Canonical SMILES: Cc1c[nH]c(n1)c1nccn1Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C18H18N6/c1-13-5-3-4-6-16(13)24-12-15(10-21-24)11-23-8-7-19-18(23)17-20-9-14(2)22-17/h3-10,12H,11H2,1-2H3,(H,20,22)
• InChIKey: ANLKOQMDHHZOFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}-1-(2-methylphenyl)-1H-pyrazole
• IUPAC传统名: 4-{[2-(4-methyl-1H-imidazol-2-yl)imidazol-1-yl]methyl}-1-(2-methylphenyl)pyrazole
• 别名: 4'-methyl-1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.64691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6888397
• LogD (pH = 7.4): 2.8154714
• Log P: 2.8173802
• 摩尔折射率: 114.5383 cm^3
• 极化性: 35.5143 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: 3.16
• LOG S: -4.22
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4