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

• ChemBase编号: 483097
• 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(Cc2cc(no2)c2ccccc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-3-25-19(21-23(2)20(25)26)16-10-7-11-24(13-16)14-17-12-18(22-27-17)15-8-5-4-6-9-15/h4-6,8-9,12,16H,3,7,10-11,13-14H2,1-2H3
• InChIKey: XNGZUCWTBKYZFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-{1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{1-[(3-phenylisoxazol-5-yl)methyl]piperidin-3-yl}-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): 0.8751014
• LogD (pH = 7.4): 2.5373633
• Log P: 2.9289303
• 摩尔折射率: 103.9762 cm^3
• 极化性: 40.655785 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.1
• LOG S: -3.27
• 极化表面积: 69.09 Å^2
• 可自由旋转的化学键: 5