4-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1-(1H-indazol-5-yl)piperazin-2-one

• ChemBase编号: 421729
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: N1(C(=O)CN(C(=O)C2ON=C(C2)CC)CC1)c1cc2c([nH]nc2)cc1
• Canonical SMILES: CCC1=NOC(C1)C(=O)N1CCN(C(=O)C1)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C17H19N5O3/c1-2-12-8-15(25-20-12)17(24)21-5-6-22(16(23)10-21)13-3-4-14-11(7-13)9-18-19-14/h3-4,7,9,15H,2,5-6,8,10H2,1H3,(H,18,19)
• InChIKey: LAEAFJTXSOWAGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1-(1H-indazol-5-yl)piperazin-2-one
• IUPAC传统名: 4-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1-(1H-indazol-5-yl)piperazin-2-one
• 别名: 4-[(3-ethyl-4,5-dihydro-5-isoxazolyl)carbonyl]-1-(1H-indazol-5-yl)-2-piperazinone

理论计算性质

JChem

• LogD (pH = 7.4): 0.39075413
• Log P: 0.39083523
• 摩尔折射率: 90.2354 cm^3
• 极化性: 35.438915 Å^3
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.158402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38501748

Provided by Chembridge

• Log P: 1.39
• LOG S: -2.88
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1