5-methyl-1-phenyl-4-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperazin-2-one

• ChemBase编号: 641537
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: N1(C(=O)c2cc(n3cnnc3)ncc2)CC(=O)N(CC1C)c1ccccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)c1ccnc(c1)n1cnnc1)c1ccccc1
• InChI: InChI=1S/C19H18N6O2/c1-14-10-25(16-5-3-2-4-6-16)18(26)11-24(14)19(27)15-7-8-20-17(9-15)23-12-21-22-13-23/h2-9,12-14H,10-11H2,1H3
• InChIKey: YWIXCBPHSNXKIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-phenyl-4-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperazin-2-one
• IUPAC传统名: 5-methyl-1-phenyl-4-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperazin-2-one
• 别名: 5-methyl-1-phenyl-4-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.280183
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.47183737
• LogD (pH = 7.4): 0.4721337
• Log P: 0.47213754
• 摩尔折射率: 111.1786 cm^3
• 极化性: 37.100006 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: -0.5
• LOG S: -2.73
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3