3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)propan-1-one

• ChemBase编号: 664150
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1(c(nnc1)CCC(=O)N1CC=C(CC1)c1ccccc1)C
• Canonical SMILES: O=C(N1CCC(=CC1)c1ccccc1)CCc1nncn1C
• InChI: InChI=1S/C17H20N4O/c1-20-13-18-19-16(20)7-8-17(22)21-11-9-15(10-12-21)14-5-3-2-4-6-14/h2-6,9,13H,7-8,10-12H2,1H3
• InChIKey: WUZHJRFRZCGMJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)propan-1-one
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
• 别名: 1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-4-phenyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8664137
• LogD (pH = 7.4): 0.8665855
• Log P: 0.8665877
• 摩尔折射率: 88.5569 cm^3
• 极化性: 32.659122 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.75
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4