2-{[5-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-methyl-1,3,4-oxadiazole

• ChemBase编号: 621133
• 分子式: C19H19ClN6O
• 平均质量: 382.84676
• 单一同位素质量: 382.13088694
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2nnc(o2)C)c(n(nc1CC)C)Cl
• Canonical SMILES: CCc1nn(c(c1c1n(cnc1c1ccccc1)Cc1nnc(o1)C)Cl)C
• InChI: InChI=1S/C19H19ClN6O/c1-4-14-16(19(20)25(3)24-14)18-17(13-8-6-5-7-9-13)21-11-26(18)10-15-23-22-12(2)27-15/h5-9,11H,4,10H2,1-3H3
• InChIKey: JNOCDAZVJRHTEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-methyl-1,3,4-oxadiazole
• IUPAC传统名: 2-{[5-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)-4-phenylimidazol-1-yl]methyl}-5-methyl-1,3,4-oxadiazole
• 别名: 2-{[5-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-methyl-1,3,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.078954
• LogD (pH = 7.4): 2.1585815
• Log P: 2.1597195
• 摩尔折射率: 115.921 cm^3
• 极化性: 41.346653 Å^3
• 极化表面积: 74.56 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: 5
• 质子供体: 0
• Log P: 4.34
• LOG S: -5.7
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 5