3-[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,5,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 478874
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N1CCC(c2n(c(=O)n(n2)C)CC)CC1
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)c1cc(C)c(n(c1=O)C)C
• InChI: InChI=1S/C19H27N5O3/c1-6-24-16(20-22(5)19(24)27)14-7-9-23(10-8-14)18(26)15-11-12(2)13(3)21(4)17(15)25/h11,14H,6-10H2,1-5H3
• InChIKey: VGFAGDYOYWRVJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,5,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,5,6-trimethylpyridin-2-one
• 别名: 3-{[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}-1,5,6-trimethylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4543817
• LogD (pH = 7.4): 0.45438257
• Log P: 0.45438257
• 摩尔折射率: 104.1788 cm^3
• 极化性: 38.58987 Å^3
• 极化表面积: 76.53 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: -1.16
• LOG S: -2.24
• 极化表面积: 82.13 Å^2
• 可自由旋转的化学键: 3