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

• ChemBase编号: 859940
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2noc(c2)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H21N5O3/c1-13-11-16(21-27-13)18(25)23-10-6-7-14(12-23)17-20-22(2)19(26)24(17)15-8-4-3-5-9-15/h3-5,8-9,11,14H,6-7,10,12H2,1-2H3
• InChIKey: QIGNMUYYTFGFRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-5-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
• 别名: 2-methyl-5-{1-[(5-methylisoxazol-3-yl)carbonyl]piperidin-3-yl}-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): 2.2190113
• LogD (pH = 7.4): 2.2190113
• Log P: 2.2190113
• 摩尔折射率: 99.4703 cm^3
• 极化性: 36.905983 Å^3
• 极化表面积: 82.25 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: 5
• 质子供体: 0
• Log P: -1.19
• LOG S: -2.17
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 3