3-(1-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 328996
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: [nH]1c(n[nH]c1=O)C(Nc1nc(c2c(O)cccc2)nc(c1)C)C
• Canonical SMILES: Cc1cc(NC(c2n[nH]c(=O)[nH]2)C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C15H16N6O2/c1-8-7-12(17-9(2)13-19-15(23)21-20-13)18-14(16-8)10-5-3-4-6-11(10)22/h3-7,9,22H,1-2H3,(H,16,17,18)(H2,19,20,21,23)
• InChIKey: KJNQEUAEHLOGGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(1-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}ethyl)-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-(1-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}ethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 7.312491
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 2.5487041
• LogD (pH = 7.4): 2.4663863
• Log P: 2.707497
• 摩尔折射率: 96.3135 cm^3
• 极化性: 32.053276 Å^3
• 极化表面积: 111.53 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: 5
• 质子供体: 4
• Log P: 0.71
• LOG S: -2.11
• 极化表面积: 119.58 Å^2
• 可自由旋转的化学键: 4