3-(3-methyl-1,2-oxazol-5-yl)-4-pentyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 473967
• 分子式: C11H16N4O2
• 平均质量: 236.27034
• 单一同位素质量: 236.12732577
• SMILES: c1(n(c(=O)[nH]n1)CCCCC)c1onc(c1)C
• Canonical SMILES: CCCCCn1c(=O)[nH]nc1c1onc(c1)C
• InChI: InChI=1S/C11H16N4O2/c1-3-4-5-6-15-10(12-13-11(15)16)9-7-8(2)14-17-9/h7H,3-6H2,1-2H3,(H,13,16)
• InChIKey: FMDGUOCLBCQWDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1,2-oxazol-5-yl)-4-pentyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(3-methyl-1,2-oxazol-5-yl)-4-pentyl-2H-1,2,4-triazol-3-one
• 别名: 5-(3-methylisoxazol-5-yl)-4-pentyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.039649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.702361
• LogD (pH = 7.4): 1.7014567
• Log P: 1.7023765
• 摩尔折射率: 63.1184 cm^3
• 极化性: 23.368202 Å^3
• 极化表面积: 70.73 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: 1
• Log P: 2.45
• LOG S: -3.02
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 5