3-(1-ethyl-1H-pyrazol-4-yl)-4-(3-methoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 420123
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: n1(c(c2cn(nc2)CC)n[nH]c1=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(=O)[nH]nc1c1cnn(c1)CC
• InChI: InChI=1S/C14H15N5O2/c1-3-18-9-10(8-15-18)13-16-17-14(20)19(13)11-5-4-6-12(7-11)21-2/h4-9H,3H2,1-2H3,(H,17,20)
• InChIKey: YHMJNQOVNSJJSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-pyrazol-4-yl)-4-(3-methoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(1-ethylpyrazol-4-yl)-4-(3-methoxyphenyl)-2H-1,2,4-triazol-3-one
• 别名: 5-(1-ethyl-1H-pyrazol-4-yl)-4-(3-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.238921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.802852
• LogD (pH = 7.4): 1.797172
• Log P: 1.8029473
• 摩尔折射率: 88.6256 cm^3
• 极化性: 28.882568 Å^3
• 极化表面积: 71.75 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: 1
• Log P: 2.19
• LOG S: -3.15
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 4