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

• ChemBase编号: 372923
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CCC(Cc2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C19H27N5O3/c1-4-24-16(21-22-19(24)27)11-13-7-9-23(10-8-13)18(26)14-5-6-15(12(2)3)20-17(14)25/h5-6,12-13H,4,7-11H2,1-3H3,(H,20,25)(H,22,27)
• InChIKey: OLRGBUZAQMNUJS-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}-6-(propan-2-yl)-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}-6-isopropyl-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)-6-isopropyl-2(1H)-pyridinone

理论计算性质

JChem

• Log P: 0.8397659
• 摩尔折射率: 103.6741 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: 5
• 里宾斯基五规则: true
• Acid pKa: 10.295823
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.83975923
• LogD (pH = 7.4): 0.8392641

Provided by Chembridge

• Log P: -0.71
• LOG S: -2.63
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2