1-ethyl-4-{3-[(1-methylpiperidin-4-yl)methyl]-1-phenyl-1H-1,2,4-triazol-5-yl}-1,2-dihydropyridin-2-one

• ChemBase编号: 432318
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)c1ccccc1)c1cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)c1nc(nn1c1ccccc1)CC1CCN(CC1)C
• InChI: InChI=1S/C22H27N5O/c1-3-26-14-11-18(16-21(26)28)22-23-20(15-17-9-12-25(2)13-10-17)24-27(22)19-7-5-4-6-8-19/h4-8,11,14,16-17H,3,9-10,12-13,15H2,1-2H3
• InChIKey: YANUEIFVQCYLGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{3-[(1-methylpiperidin-4-yl)methyl]-1-phenyl-1H-1,2,4-triazol-5-yl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4-{5-[(1-methylpiperidin-4-yl)methyl]-2-phenyl-1,2,4-triazol-3-yl}pyridin-2-one
• 别名: 1-ethyl-4-{3-[(1-methylpiperidin-4-yl)methyl]-1-phenyl-1H-1,2,4-triazol-5-yl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13598411
• LogD (pH = 7.4): 1.823709
• Log P: 3.3491583
• 摩尔折射率: 114.0064 cm^3
• 极化性: 43.103046 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.6
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5