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

• ChemBase编号: 751018
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c1(n(cnc1c1ccccc1)CC(n1nc(cc1C)C)C)c1n(ccn1)C
• Canonical SMILES: Cc1nn(c(c1)C)C(Cn1cnc(c1c1nccn1C)c1ccccc1)C
• InChI: InChI=1S/C21H24N6/c1-15-12-16(2)27(24-15)17(3)13-26-14-23-19(18-8-6-5-7-9-18)20(26)21-22-10-11-25(21)4/h5-12,14,17H,13H2,1-4H3
• InChIKey: VNOMWZYXDUFWFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.820055
• LogD (pH = 7.4): 3.132482
• Log P: 3.1385925
• 摩尔折射率: 128.6567 cm^3
• 极化性: 42.262478 Å^3
• 极化表面积: 53.46 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: 0
• Log P: 2.53
• LOG S: -3.99
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 5