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

• ChemBase编号: 481285
• 分子式: C15H16ClN5O
• 平均质量: 317.77344
• 单一同位素质量: 317.10433784
• SMILES: c1(n(ncn1)Cc1cc(OC)ccc1)C(n1ncc(c1)Cl)C
• Canonical SMILES: COc1cccc(c1)Cn1ncnc1C(n1ncc(c1)Cl)C
• InChI: InChI=1S/C15H16ClN5O/c1-11(20-9-13(16)7-18-20)15-17-10-19-21(15)8-12-4-3-5-14(6-12)22-2/h3-7,9-11H,8H2,1-2H3
• InChIKey: PBIVWVPFGCCYER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 5-[1-(4-chloropyrazol-1-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-1,2,4-triazole
• 别名: 5-[1-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-(3-methoxybenzyl)-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): 2.6795697
• LogD (pH = 7.4): 2.6796951
• Log P: 2.6796966
• 摩尔折射率: 107.353 cm^3
• 极化性: 32.05923 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: 2.52
• LOG S: -3.67
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5