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

• ChemBase编号: 576733
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c1(c2c(ncn2CCCc2c([nH]nc2C)C)c2ccccc2)nc([nH]c1)C
• Canonical SMILES: Cc1[nH]cc(n1)c1n(CCCc2c(C)n[nH]c2C)cnc1c1ccccc1
• InChI: InChI=1S/C21H24N6/c1-14-18(15(2)26-25-14)10-7-11-27-13-23-20(17-8-5-4-6-9-17)21(27)19-12-22-16(3)24-19/h4-6,8-9,12-13H,7,10-11H2,1-3H3,(H,22,24)(H,25,26)
• InChIKey: CJOCYPHVBMBYGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-5-(2-methyl-1H-imidazol-4-yl)-4-phenylimidazole
• 别名: 3'-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-methyl-5'-phenyl-1H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.656913
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4834576
• LogD (pH = 7.4): 3.1419983
• Log P: 3.1620176
• 摩尔折射率: 108.1081 cm^3
• 极化性: 42.975548 Å^3
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.23
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 6