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

• ChemBase编号: 845880
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)N1CCC(Cc2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)c1c(=O)[nH]c(c(c1C)C)C
• InChI: InChI=1S/C19H27N5O3/c1-5-24-15(21-22-19(24)27)10-14-6-8-23(9-7-14)18(26)16-12(3)11(2)13(4)20-17(16)25/h14H,5-10H2,1-4H3,(H,20,25)(H,22,27)
• InChIKey: WONXMQDOBCVNJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.449208
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43898788
• LogD (pH = 7.4): 0.4386369
• Log P: 0.43899322
• 摩尔折射率: 103.2425 cm^3
• 极化性: 38.58987 Å^3
• 极化表面积: 94.11 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: 2
• Log P: -0.41
• LOG S: -2.88
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 4