1-(1H-indazol-6-yl)-5-methyl-4-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperazin-2-one

• ChemBase编号: 625947
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(C(=O)N2CC(=O)N(c3cc4[nH]ncc4cc3)CC2C)noc(c1)C(C)C
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)c1noc(c1)C(C)C)c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C19H21N5O3/c1-11(2)17-7-16(22-27-17)19(26)23-10-18(25)24(9-12(23)3)14-5-4-13-8-20-21-15(13)6-14/h4-8,11-12H,9-10H2,1-3H3,(H,20,21)
• InChIKey: ZLKQXBQGXTVXSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indazol-6-yl)-5-methyl-4-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperazin-2-one
• IUPAC传统名: 1-(1H-indazol-6-yl)-4-(5-isopropyl-1,2-oxazole-3-carbonyl)-5-methylpiperazin-2-one
• 别名: 1-(1H-indazol-6-yl)-4-[(5-isopropyl-3-isoxazolyl)carbonyl]-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 11.852499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4531325
• LogD (pH = 7.4): 1.4531385
• Log P: 1.4531537
• 摩尔折射率: 100.0878 cm^3
• 极化性: 38.198936 Å^3
• 极化表面积: 95.33 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: 1
• Log P: 0.46
• LOG S: -2.26
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 3