1-methyl-3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 610750
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2nc(ccc2)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C21H25N5O/c1-16-8-6-10-18(22-16)15-25-13-7-9-17(14-25)20-23-24(2)21(27)26(20)19-11-4-3-5-12-19/h3-6,8,10-12,17H,7,9,13-15H2,1-2H3
• InChIKey: YRFWTNOOHNRIMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}-4-phenyl-1,2,4-triazol-3-one
• 别名: 2-methyl-5-{1-[(6-methylpyridin-2-yl)methyl]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): 1.5681621
• LogD (pH = 7.4): 2.805717
• Log P: 2.9076283
• 摩尔折射率: 104.8339 cm^3
• 极化性: 40.484283 Å^3
• 极化表面积: 52.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.26
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4