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

• ChemBase编号: 335526
• 分子式: C16H17ClN6O
• 平均质量: 344.79878
• 单一同位素质量: 344.11523687
• SMILES: c1(n(nc(n1)C1CC1)c1cc(ccc1OC)Cl)C(n1ncnc1)C
• Canonical SMILES: COc1ccc(cc1n1nc(nc1C(n1cncn1)C)C1CC1)Cl
• InChI: InChI=1S/C16H17ClN6O/c1-10(22-9-18-8-19-22)16-20-15(11-3-4-11)21-23(16)13-7-12(17)5-6-14(13)24-2/h5-11H,3-4H2,1-2H3
• InChIKey: XJGSITGDRWFHNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-[1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-[1-(1H-1,2,4-triazol-1-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): 2.9233706
• LogD (pH = 7.4): 2.923596
• Log P: 2.9235988
• 摩尔折射率: 103.3964 cm^3
• 极化性: 34.779453 Å^3
• 极化表面积: 70.65 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: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.16
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 5