1-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-2-(pyrrolidine-1-carbonyl)piperazine

• ChemBase编号: 371672
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(c2cc(C(=O)N3C(C(=O)N4CCCC4)CNCC3)no2)c(n(nc1)C)C
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1noc(c1)c1cnn(c1C)C)N1CCCC1
• InChI: InChI=1S/C18H24N6O3/c1-12-13(10-20-22(12)2)16-9-14(21-27-16)17(25)24-8-5-19-11-15(24)18(26)23-6-3-4-7-23/h9-10,15,19H,3-8,11H2,1-2H3
• InChIKey: UNAVSDMCHOQBTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-2-(pyrrolidine-1-carbonyl)piperazine
• IUPAC传统名: 1-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-2-(pyrrolidine-1-carbonyl)piperazine
• 别名: 1-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)-3-isoxazolyl]carbonyl}-2-(1-pyrrolidinylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 16.837076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1550307
• LogD (pH = 7.4): -0.7497164
• Log P: -0.58349997
• 摩尔折射率: 110.8085 cm^3
• 极化性: 38.343994 Å^3
• 极化表面积: 96.5 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: 6
• 质子供体: 1
• Log P: -1.6
• LOG S: -1.86
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 3