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

• ChemBase编号: 606523
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)C)cn[nH]3)CCC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C21H24N4O2/c1-3-17-11-19(27-24-17)21(26)25-10-4-5-16(13-25)20-18(12-22-23-20)15-8-6-14(2)7-9-15/h6-9,11-12,16H,3-5,10,13H2,1-2H3,(H,22,23)
• InChIKey: XXHBTEFSFPFZRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-1,2-oxazole-5-carbonyl)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-(3-ethyl-1,2-oxazole-5-carbonyl)-3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-[(3-ethylisoxazol-5-yl)carbonyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.406328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0072477
• LogD (pH = 7.4): 3.007314
• Log P: 3.007315
• 摩尔折射率: 105.9738 cm^3
• 极化性: 40.344444 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.7
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4