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

• ChemBase编号: 679555
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2c(onc2C)C)CC1)c1ccccc1
• Canonical SMILES: Cc1onc(c1CN1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H23N5O2/c1-13-17(14(2)26-22-13)12-23-10-8-15(9-11-23)18-20-21-19(25)24(18)16-6-4-3-5-7-16/h3-7,15H,8-12H2,1-2H3,(H,21,25)
• InChIKey: FNHOPTWOBSEQHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.689603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5825622
• LogD (pH = 7.4): 1.174704
• Log P: 2.0250518
• 摩尔折射率: 99.362 cm^3
• 极化性: 37.29796 Å^3
• 极化表面积: 73.97 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: 1
• Log P: 0.78
• LOG S: -2.44
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 4