5-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1H-imidazol-2-yl}-6-methylquinoline

• ChemBase编号: 628481
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: n1(nc(cc1C)C)C(Cn1c(c2c3c(nccc3)ccc2C)ncc1)C
• Canonical SMILES: Cc1nn(c(c1)C)C(Cn1ccnc1c1c(C)ccc2c1cccn2)C
• InChI: InChI=1S/C21H23N5/c1-14-7-8-19-18(6-5-9-22-19)20(14)21-23-10-11-25(21)13-17(4)26-16(3)12-15(2)24-26/h5-12,17H,13H2,1-4H3
• InChIKey: CTSMEWKEUMUCNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1H-imidazol-2-yl}-6-methylquinoline
• IUPAC传统名: 5-{1-[2-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-2-yl}-6-methylquinoline
• 别名: 5-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1H-imidazol-2-yl}-6-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1995547
• LogD (pH = 7.4): 3.7350678
• Log P: 3.7513857
• 摩尔折射率: 125.126 cm^3
• 极化性: 41.13538 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.58
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4