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

• ChemBase编号: 723365
• 分子式: C15H16ClN5O
• 平均质量: 317.77344
• 单一同位素质量: 317.10433784
• SMILES: c1(n(nc(n1)C)c1cc(ccc1OC)Cl)Cn1nccc1C
• Canonical SMILES: COc1ccc(cc1n1nc(nc1Cn1nccc1C)C)Cl
• InChI: InChI=1S/C15H16ClN5O/c1-10-6-7-17-20(10)9-15-18-11(2)19-21(15)13-8-12(16)4-5-14(13)22-3/h4-8H,9H2,1-3H3
• InChIKey: ZWXHZOARKNVDDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-methoxyphenyl)-3-methyl-5-[(5-methyl-1H-pyrazol-1-yl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(5-chloro-2-methoxyphenyl)-3-methyl-5-[(5-methylpyrazol-1-yl)methyl]-1,2,4-triazole
• 别名: 1-(5-chloro-2-methoxyphenyl)-3-methyl-5-[(5-methyl-1H-pyrazol-1-yl)methyl]-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): 2.5959244
• LogD (pH = 7.4): 2.5963097
• Log P: 2.5963147
• 摩尔折射率: 97.4789 cm^3
• 极化性: 32.609802 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.06
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 4