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

• ChemBase编号: 532513
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2c(onc2C)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1onc(c1CN1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C)C
• InChI: InChI=1S/C20H25N5O2/c1-14-18(15(2)27-22-14)13-24-11-7-8-16(12-24)19-21-23(3)20(26)25(19)17-9-5-4-6-10-17/h4-6,9-10,16H,7-8,11-13H2,1-3H3
• InChIKey: UNDOGNKLUXTQRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl}-1-methyl-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-3-yl}-2-methyl-4-phenyl-1,2,4-triazol-3-one
• 别名: 5-{1-[(3,5-dimethylisoxazol-4-yl)methyl]piperidin-3-yl}-2-methyl-4-phenyl-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: 0
• LogD (pH = 5.5): 0.61750615
• LogD (pH = 7.4): 2.2544506
• Log P: 2.6079354
• 摩尔折射率: 104.1047 cm^3
• 极化性: 39.13551 Å^3
• 极化表面积: 65.18 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: 0
• Log P: 0.64
• LOG S: -2.43
• 极化表面积: 69.09 Å^2
• 可自由旋转的化学键: 4