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

• ChemBase编号: 637134
• 分子式: C17H19ClN6O
• 平均质量: 358.82536
• 单一同位素质量: 358.13088694
• SMILES: n1(nc(nc1CCc1n(cnn1)C)C1CC1)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1n1nc(nc1CCc1nncn1C)C1CC1)Cl
• InChI: InChI=1S/C17H19ClN6O/c1-23-10-19-21-16(23)8-7-15-20-17(11-3-4-11)22-24(15)13-9-12(18)5-6-14(13)25-2/h5-6,9-11H,3-4,7-8H2,1-2H3
• InChIKey: WKHYRUHMPVZIJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.258382
• LogD (pH = 7.4): 2.259424
• Log P: 2.259437
• 摩尔折射率: 98.1421 cm^3
• 极化性: 36.471615 Å^3
• 极化表面积: 70.65 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: 1.89
• LOG S: -3.43
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6