5-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 349937
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2c[nH]c(=O)cc2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccc(=O)[nH]c1)Cn1cncn1
• InChI: InChI=1S/C18H22N8O2/c1-2-26-15(10-25-12-19-11-21-25)22-23-17(26)13-5-7-24(8-6-13)18(28)14-3-4-16(27)20-9-14/h3-4,9,11-13H,2,5-8,10H2,1H3,(H,20,27)
• InChIKey: SERYBGDEDROQIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.587162
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4747355
• LogD (pH = 7.4): -1.4746201
• Log P: -1.4743655
• 摩尔折射率: 116.7304 cm^3
• 极化性: 37.9686 Å^3
• 极化表面积: 110.83 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: 6
• 质子供体: 1
• Log P: -1.97
• LOG S: -1.62
• 极化表面积: 114.59 Å^2
• 可自由旋转的化学键: 5