1-(4-methylphenyl)-4-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperazin-2-one

• ChemBase编号: 397268
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: n1(c2ncc(C(=O)N3CC(=O)N(CC3)c3ccc(cc3)C)cc2)cnnc1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C19H18N6O2/c1-14-2-5-16(6-3-14)25-9-8-23(11-18(25)26)19(27)15-4-7-17(20-10-15)24-12-21-22-13-24/h2-7,10,12-13H,8-9,11H2,1H3
• InChIKey: HNUYULIOUKPDOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-4-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperazin-2-one
• IUPAC传统名: 1-(4-methylphenyl)-4-[6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-{[6-(4H-1,2,4-triazol-4-yl)-3-pyridinyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.294926
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5685771
• LogD (pH = 7.4): 0.5689787
• Log P: 0.5689839
• 摩尔折射率: 111.801 cm^3
• 极化性: 37.024364 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: -0.44
• LOG S: -2.78
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3