3,5-dimethyl-4-{1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-1,2-oxazole

• ChemBase编号: 537288
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(C(=O)N2C(c3c(onc3C)C)CCC2)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C18H20N4O2S/c1-10-6-7-16(25-10)13-9-14(20-19-13)18(23)22-8-4-5-15(22)17-11(2)21-24-12(17)3/h6-7,9,15H,4-5,8H2,1-3H3,(H,19,20)
• InChIKey: ZUXBVUJOEMXUAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-{1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-{1-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]pyrrolidin-2-yl}-1,2-oxazole
• 别名: 3,5-dimethyl-4-(1-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-2-pyrrolidinyl)isoxazole

理论计算性质

JChem

• Acid pKa: 8.956105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8368292
• LogD (pH = 7.4): 2.8254123
• Log P: 2.8370225
• 摩尔折射率: 98.2121 cm^3
• 极化性: 37.106396 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: 1.32
• LOG S: -2.93
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3