4-(3,6-dimethylpyrazin-2-yl)-N-(1H-indazol-4-yl)piperazine-1-carboxamide

• ChemBase编号: 333706
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: C(=O)(N1CCN(c2nc(cnc2C)C)CC1)Nc1c2c([nH]nc2)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc(C)cnc1C)Nc1cccc2c1cn[nH]2
• InChI: InChI=1S/C18H21N7O/c1-12-10-19-13(2)17(21-12)24-6-8-25(9-7-24)18(26)22-15-4-3-5-16-14(15)11-20-23-16/h3-5,10-11H,6-9H2,1-2H3,(H,20,23)(H,22,26)
• InChIKey: PWGWQIWVDFIBQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,6-dimethylpyrazin-2-yl)-N-(1H-indazol-4-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(3,6-dimethylpyrazin-2-yl)-N-(1H-indazol-4-yl)piperazine-1-carboxamide
• 别名: 4-(3,6-dimethylpyrazin-2-yl)-N-1H-indazol-4-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.83974
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8073356
• LogD (pH = 7.4): 0.8078949
• Log P: 0.8079175
• 摩尔折射率: 101.1375 cm^3
• 极化性: 37.922714 Å^3
• 极化表面积: 90.04 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: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.74
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 2