3-{1-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]piperidin-3-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 555911
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: c1(c(c(on1)C)CO)C(=O)N1CC(c2n(c(=O)[nH]n2)c2ccccc2)CCC1
• Canonical SMILES: OCc1c(C)onc1C(=O)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C19H21N5O4/c1-12-15(11-25)16(22-28-12)18(26)23-9-5-6-13(10-23)17-20-21-19(27)24(17)14-7-3-2-4-8-14/h2-4,7-8,13,25H,5-6,9-11H2,1H3,(H,21,27)
• InChIKey: HEGJHMYRLDEJMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.25381
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2279147
• LogD (pH = 7.4): 1.2224035
• Log P: 1.2279854
• 摩尔折射率: 101.3895 cm^3
• 极化性: 37.564846 Å^3
• 极化表面积: 111.27 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: -2.13
• LOG S: -1.49
• 极化表面积: 117.25 Å^2