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

• ChemBase编号: 546012
• 分子式: C18H21N5O4S
• 平均质量: 403.45544
• 单一同位素质量: 403.13142518
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CCC(c2n(c(=O)[nH]n2)c2ccccc2)CC1
• Canonical SMILES: O=c1[nH]nc(n1c1ccccc1)C1CCN(CC1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C18H21N5O4S/c1-12-16(13(2)27-21-12)28(25,26)22-10-8-14(9-11-22)17-19-20-18(24)23(17)15-6-4-3-5-7-15/h3-7,14H,8-11H2,1-2H3,(H,20,24)
• InChIKey: NVUWPHHFRFULNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.632314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3403063
• LogD (pH = 7.4): 1.3379929
• Log P: 1.3403381
• 摩尔折射率: 102.7706 cm^3
• 极化性: 39.322304 Å^3
• 极化表面积: 108.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.6
• 极化表面积: 114.09 Å^2
• 可自由旋转的化学键: 3