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

• ChemBase编号: 843390
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(c2cc(no2)C(=O)N2CCC(c3n(ccn3)CC)CC2)c(n(nc1)C)C
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1noc(c1)c1cnn(c1C)C
• InChI: InChI=1S/C19H24N6O2/c1-4-24-10-7-20-18(24)14-5-8-25(9-6-14)19(26)16-11-17(27-22-16)15-12-21-23(3)13(15)2/h7,10-12,14H,4-6,8-9H2,1-3H3
• InChIKey: IAADATLWJRUBMU-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]-4-(1-ethyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-4-(1-ethylimidazol-2-yl)piperidine
• 别名: 1-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)-3-isoxazolyl]carbonyl}-4-(1-ethyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38846877
• LogD (pH = 7.4): 1.0402607
• Log P: 1.0710627
• 摩尔折射率: 113.9036 cm^3
• 极化性: 38.95396 Å^3
• 极化表面积: 81.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.51
• LOG S: -2.76
• 极化表面积: 81.98 Å^2
• 可自由旋转的化学键: 4