1,4,6-trimethyl-3-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 337924
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N1CCN(CC1)CCn1cncn1)C
• InChI: InChI=1S/C17H24N6O2/c1-13-10-14(2)20(3)16(24)15(13)17(25)22-7-4-21(5-8-22)6-9-23-12-18-11-19-23/h10-12H,4-9H2,1-3H3
• InChIKey: UGSHSFYBYDYMAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,6-trimethyl-3-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1,4,6-trimethyl-3-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}pyridin-2-one
• 别名: 1,4,6-trimethyl-3-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7879657
• LogD (pH = 7.4): -0.7543958
• Log P: -0.6961946
• 摩尔折射率: 108.9496 cm^3
• 极化性: 35.832645 Å^3
• 极化表面积: 74.57 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: 5
• 质子供体: 0
• Log P: -0.82
• LOG S: -2.32
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 4