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

• ChemBase编号: 476259
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(c(nn(c1=O)Cc1c(onc1C)C)C1CNCCC1)c1ccccc1
• Canonical SMILES: Cc1onc(c1Cn1nc(n(c1=O)c1ccccc1)C1CCCNC1)C
• InChI: InChI=1S/C19H23N5O2/c1-13-17(14(2)26-22-13)12-23-19(25)24(16-8-4-3-5-9-16)18(21-23)15-7-6-10-20-11-15/h3-5,8-9,15,20H,6-7,10-12H2,1-2H3
• InChIKey: AASWTCICAJWMIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91065663
• LogD (pH = 7.4): 0.34093362
• Log P: 2.2248876
• 摩尔折射率: 98.81 cm^3
• 极化性: 37.297615 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: 0.54
• LOG S: -2.24
• 极化表面积: 77.88 Å^2
• 可自由旋转的化学键: 4