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

• ChemBase编号: 618970
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c2cc(no2)C(=O)N2CC(NCC2)c2ccccc2)c(n(nc1)C)C
• Canonical SMILES: O=C(c1noc(c1)c1cnn(c1C)C)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-13-15(11-21-23(13)2)18-10-16(22-26-18)19(25)24-9-8-20-17(12-24)14-6-4-3-5-7-14/h3-7,10-11,17,20H,8-9,12H2,1-2H3
• InChIKey: LGJYFQBKAOCINX-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]-3-phenylpiperazine
• IUPAC传统名: 1-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-3-phenylpiperazine
• 别名: 1-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)isoxazol-3-yl]carbonyl}-3-phenylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24169044
• LogD (pH = 7.4): 1.2482567
• Log P: 1.4645936
• 摩尔折射率: 110.1048 cm^3
• 极化性: 38.205677 Å^3
• 极化表面积: 76.19 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: -0.15
• LOG S: -2.94
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 3