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

• ChemBase编号: 395219
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2cc(cnc2)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1cncc(c1)C(=O)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C21H23N5O2/c1-15-11-17(13-22-12-15)20(27)25-10-6-7-16(14-25)19-23-24(2)21(28)26(19)18-8-4-3-5-9-18/h3-5,8-9,11-13,16H,6-7,10,14H2,1-2H3
• InChIKey: AYNLCTWPGGXOBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[1-(5-methylpyridine-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-methylpyridine-3-carbonyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
• 别名: 2-methyl-5-{1-[(5-methylpyridin-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): 2.549919
• LogD (pH = 7.4): 2.564612
• Log P: 2.5648031
• 摩尔折射率: 106.1349 cm^3
• 极化性: 39.96294 Å^3
• 极化表面积: 69.11 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: 4
• 质子供体: 0
• Log P: -0.22
• LOG S: -3.07
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3