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

• ChemBase编号: 839197
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: n1c(n(nc1COCC)C)CCc1c([nH]nc1C)C
• Canonical SMILES: CCOCc1nc(n(n1)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C13H21N5O/c1-5-19-8-12-14-13(18(4)17-12)7-6-11-9(2)15-16-10(11)3/h5-8H2,1-4H3,(H,15,16)
• InChIKey: OPZLZICACHEPGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.4040748
• Log P: 1.404123
• 摩尔折射率: 87.1541 cm^3
• 极化性: 27.702639 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
• Acid pKa: 16.284489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4003189

Provided by Chembridge

• Log P: 1.23
• LOG S: -2.17
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1