3-methyl-5-{1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-1,2-oxazole

• ChemBase编号: 693962
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(C(=O)N2C(c3onc(c3)C)CCC2)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: Cc1noc(c1)C1CCCN1C(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C17H18N4O2S/c1-10-8-15(23-20-10)14-4-3-7-21(14)17(22)13-9-12(18-19-13)16-6-5-11(2)24-16/h5-6,8-9,14H,3-4,7H2,1-2H3,(H,18,19)
• InChIKey: XSIKVZTVKCYJBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-1,2-oxazole
• IUPAC传统名: 3-methyl-5-{1-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]pyrrolidin-2-yl}-1,2-oxazole
• 别名: 3-methyl-5-(1-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-2-pyrrolidinyl)isoxazole

理论计算性质

JChem

• Acid pKa: 8.954252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5573046
• LogD (pH = 7.4): 2.5458035
• Log P: 2.5574622
• 摩尔折射率: 92.9399 cm^3
• 极化性: 35.34661 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.43
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3