1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-[1-(1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 618125
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: n1(c(nc(n1)C1CC1)C(n1cncc1)C)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1n1nc(nc1C(n1cncc1)C)C1CC1)Cl
• InChI: InChI=1S/C17H18ClN5O/c1-11(22-8-7-19-10-22)17-20-16(12-3-4-12)21-23(17)14-9-13(18)5-6-15(14)24-2/h5-12H,3-4H2,1-2H3
• InChIKey: YZRLUJLAZHINIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-[1-(1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-[1-(imidazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-[1-(1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7518811
• LogD (pH = 7.4): 3.3229344
• Log P: 3.3865533
• 摩尔折射率: 93.1704 cm^3
• 极化性: 35.643585 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.37
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5