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

• ChemBase编号: 382614
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: n1(nc(nc1CCc1c(onc1C)C)C1CC1)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1n1nc(nc1CCc1c(C)noc1C)C1CC1)Cl
• InChI: InChI=1S/C19H21ClN4O2/c1-11-15(12(2)26-23-11)7-9-18-21-19(13-4-5-13)22-24(18)16-10-14(20)6-8-17(16)25-3/h6,8,10,13H,4-5,7,9H2,1-3H3
• InChIKey: FZCUSLJVUIKWKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-1,2,4-triazole
• 别名: 1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-[2-(3,5-dimethylisoxazol-4-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): 4.1745872
• LogD (pH = 7.4): 4.1748495
• Log P: 4.174853
• 摩尔折射率: 101.8322 cm^3
• 极化性: 38.276463 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.81
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6