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

• ChemBase编号: 608639
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1(c(nn(c1=O)C)C1CCN(C(=O)C2ON=C(C2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(C1ON=C(C1)C)N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H23N5O3/c1-13-12-16(27-21-13)18(25)23-10-8-14(9-11-23)17-20-22(2)19(26)24(17)15-6-4-3-5-7-15/h3-7,14,16H,8-12H2,1-2H3
• InChIKey: HWXVNOKQQKBGDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[1-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-4-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-5-[1-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one
• 别名: 2-methyl-5-{1-[(3-methyl-4,5-dihydroisoxazol-5-yl)carbonyl]piperidin-4-yl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.400527
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5972806
• LogD (pH = 7.4): 1.6042304
• Log P: 1.6043197
• 摩尔折射率: 98.5594 cm^3
• 极化性: 37.810635 Å^3
• 极化表面积: 77.81 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: 0.37
• LOG S: -2.21
• 极化表面积: 81.72 Å^2
• 可自由旋转的化学键: 3