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

• ChemBase编号: 848967
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C16H17N5O2S/c1-9-5-6-14(24-9)11-8-12(18-17-11)16(22)21-7-3-4-13(21)15-10(2)19-23-20-15/h5-6,8,13H,3-4,7H2,1-2H3,(H,17,18)
• InChIKey: FINLBUHUGPXLGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.954645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.095269
• LogD (pH = 7.4): 2.0837739
• Log P: 2.095422
• 摩尔折射率: 91.5439 cm^3
• 极化性: 34.50559 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.15
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3