3-[1-(3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-4-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 778488
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C2(ON=C(C2)C)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)C1(C)ON=C(C1)C
• InChI: InChI=1S/C15H23N5O3/c1-4-20-12(16-17-14(20)22)11-5-7-19(8-6-11)13(21)15(3)9-10(2)18-23-15/h11H,4-9H2,1-3H3,(H,17,22)
• InChIKey: PFCTVDRZKOXCJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-4-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(3,5-dimethyl-4H-1,2-oxazole-5-carbonyl)piperidin-4-yl]-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-{1-[(3,5-dimethyl-4,5-dihydroisoxazol-5-yl)carbonyl]piperidin-4-yl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5046048
• LogD (pH = 7.4): 0.51185
• Log P: 0.51225907
• 摩尔折射率: 83.347 cm^3
• 极化性: 31.964685 Å^3
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.93
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 3