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

• ChemBase编号: 579332
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1(c(ncn1)CCc1n[nH]c(c1C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1ncnc1CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C17H21N5O/c1-12-13(2)20-21-16(12)7-8-17-18-11-19-22(17)10-14-5-4-6-15(9-14)23-3/h4-6,9,11H,7-8,10H2,1-3H3,(H,20,21)
• InChIKey: ZUZFZQCGHNWDHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.438677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5713341
• LogD (pH = 7.4): 2.5744047
• Log P: 2.574444
• 摩尔折射率: 102.4294 cm^3
• 极化性: 33.5796 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.43
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6