3-{2-[2-(2-methoxyphenyl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 452010
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: c1(c2c(OC)cccc2)n(ccn1)CCc1[nH]c(=O)[nH]n1
• Canonical SMILES: COc1ccccc1c1nccn1CCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C14H15N5O2/c1-21-11-5-3-2-4-10(11)13-15-7-9-19(13)8-6-12-16-14(20)18-17-12/h2-5,7,9H,6,8H2,1H3,(H2,16,17,18,20)
• InChIKey: PDHITCYUDUSHAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(2-methoxyphenyl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{2-[2-(2-methoxyphenyl)imidazol-1-yl]ethyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{2-[2-(2-methoxyphenyl)-1H-imidazol-1-yl]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.561764
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.885266
• LogD (pH = 7.4): 1.2861011
• Log P: 1.3240342
• 摩尔折射率: 86.7802 cm^3
• 极化性: 29.571991 Å^3
• 极化表面积: 80.54 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: 2
• Log P: -0.22
• LOG S: -2.4
• 极化表面积: 88.59 Å^2
• 可自由旋转的化学键: 5