1-(1H-indazol-6-yl)-5-methyl-4-(5-methylpyrazine-2-carbonyl)piperazin-2-one

• ChemBase编号: 454465
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(=O)N(c2cc3[nH]ncc3cc2)CC1C
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)c1cnc(cn1)C)c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C18H18N6O2/c1-11-6-20-16(8-19-11)18(26)23-10-17(25)24(9-12(23)2)14-4-3-13-7-21-22-15(13)5-14/h3-8,12H,9-10H2,1-2H3,(H,21,22)
• InChIKey: BUCWYJJGKRNYPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indazol-6-yl)-5-methyl-4-(5-methylpyrazine-2-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(1H-indazol-6-yl)-5-methyl-4-(5-methylpyrazine-2-carbonyl)piperazin-2-one
• 别名: 1-(1H-indazol-6-yl)-5-methyl-4-[(5-methyl-2-pyrazinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 11.852499
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3024455
• LogD (pH = 7.4): -0.3024381
• Log P: -0.30242288
• 摩尔折射率: 94.7782 cm^3
• 极化性: 36.729527 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.19
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 2