1-[(2-chloro-6-fluorophenyl)methyl]-5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-1H-1,2,4-triazole

• ChemBase编号: 724004
• 分子式: C18H20ClFN4O
• 平均质量: 362.8290032
• 单一同位素质量: 362.13096718
• SMILES: n1(nc(nc1CCc1c(onc1C)C)CC)Cc1c(Cl)cccc1F
• Canonical SMILES: CCc1nc(n(n1)Cc1c(F)cccc1Cl)CCc1c(C)noc1C
• InChI: InChI=1S/C18H20ClFN4O/c1-4-17-21-18(9-8-13-11(2)23-25-12(13)3)24(22-17)10-14-15(19)6-5-7-16(14)20/h5-7H,4,8-10H2,1-3H3
• InChIKey: DENPQMRESGSLQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluorophenyl)methyl]-5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-1H-1,2,4-triazole
• IUPAC传统名: 1-[(2-chloro-6-fluorophenyl)methyl]-5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-3-ethyl-1,2,4-triazole
• 别名: 1-(2-chloro-6-fluorobenzyl)-5-[2-(3,5-dimethylisoxazol-4-yl)ethyl]-3-ethyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5253477
• LogD (pH = 7.4): 4.525938
• Log P: 4.5259457
• 摩尔折射率: 107.9674 cm^3
• 极化性: 35.454235 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.52
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 6