4-(dimethyl-1,2-oxazol-4-yl)-3-(1-methylpiperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 776402
• 分子式: C13H19N5O2
• 平均质量: 277.32226
• 单一同位素质量: 277.15387487
• SMILES: n1(c2c(onc2C)C)c(n[nH]c1=O)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)c1n[nH]c(=O)n1c1c(C)noc1C
• InChI: InChI=1S/C13H19N5O2/c1-8-11(9(2)20-16-8)18-12(14-15-13(18)19)10-4-6-17(3)7-5-10/h10H,4-7H2,1-3H3,(H,15,19)
• InChIKey: KKZJGNPLWQCGME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethyl-1,2-oxazol-4-yl)-3-(1-methylpiperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(dimethyl-1,2-oxazol-4-yl)-5-(1-methylpiperidin-4-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-(3,5-dimethylisoxazol-4-yl)-5-(1-methylpiperidin-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.720326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.493951
• LogD (pH = 7.4): -0.78310376
• Log P: 0.22251458
• 摩尔折射率: 74.7494 cm^3
• 极化性: 27.763227 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.62
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 2