5-{1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 699410
• 分子式: C19H17FN4O2S
• 平均质量: 384.4272832
• 单一同位素质量: 384.10562502
• SMILES: c1(C(=O)N2C(c3sc(C(=O)N)cc3)CCC2)cc(n[nH]1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C19H17FN4O2S/c20-12-5-2-1-4-11(12)13-10-14(23-22-13)19(26)24-9-3-6-15(24)16-7-8-17(27-16)18(21)25/h1-2,4-5,7-8,10,15H,3,6,9H2,(H2,21,25)(H,22,23)
• InChIKey: SCEYGMYZTFQYBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[5-(2-fluorophenyl)-2H-pyrazole-3-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-(1-{[3-(2-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 9.037843
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.75707
• LogD (pH = 7.4): 2.7475593
• Log P: 2.7571998
• 摩尔折射率: 101.0515 cm^3
• 极化性: 38.365242 Å^3
• 极化表面积: 92.08 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: 3
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.34
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 4