1-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 724975
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: n1(c(c2[nH]nc(c2)C)c(nc1)c1ccccc1)C(c1n(ccn1)C)C(C)C
• Canonical SMILES: CC(C(n1cnc(c1c1[nH]nc(c1)C)c1ccccc1)c1nccn1C)C
• InChI: InChI=1S/C21H24N6/c1-14(2)19(21-22-10-11-26(21)4)27-13-23-18(16-8-6-5-7-9-16)20(27)17-12-15(3)24-25-17/h5-14,19H,1-4H3,(H,24,25)
• InChIKey: RCSCMBMTRNXDKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-5-(5-methyl-2H-pyrazol-3-yl)-4-phenylimidazole
• 别名: 3-methyl-5-{1-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-4-phenyl-1H-imidazol-5-yl}-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 13.735809
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5026605
• LogD (pH = 7.4): 3.341113
• Log P: 3.3934145
• 摩尔折射率: 107.1244 cm^3
• 极化性: 43.123375 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: 3.18
• LOG S: -4.54
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5