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

• ChemBase编号: 562795
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(C(=O)N2C(c3noc(c3)C(C)C)CCC2)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCCC1c1noc(c1)C(C)C
• InChI: InChI=1S/C19H22N4O2S/c1-11(2)17-10-13(22-25-17)16-5-4-8-23(16)19(24)15-9-14(20-21-15)18-7-6-12(3)26-18/h6-7,9-11,16H,4-5,8H2,1-3H3,(H,20,21)
• InChIKey: VAYIMOYCHRVSPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.954704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8266547
• LogD (pH = 7.4): 3.815162
• Log P: 3.8268087
• 摩尔折射率: 102.1691 cm^3
• 极化性: 39.021587 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: 1.74
• LOG S: -3.39
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4