N-{[(2S,4S)-4-fluoro-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl]methyl}methanesulfonamide

• ChemBase编号: 437589
• 分子式: C15H19FN4O4S
• 平均质量: 370.3991632
• 单一同位素质量: 370.11110433
• SMILES: c1(C(=O)N2[C@@H](C[C@@H](C2)F)CNS(=O)(=O)C)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1[nH]nc(c1)c1ccc(o1)C)CNS(=O)(=O)C
• InChI: InChI=1S/C15H19FN4O4S/c1-9-3-4-14(24-9)12-6-13(19-18-12)15(21)20-8-10(16)5-11(20)7-17-25(2,22)23/h3-4,6,10-11,17H,5,7-8H2,1-2H3,(H,18,19)/t10-,11-/m0/s1
• InChIKey: AEQZPWYRUOUQCK-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl]methyl}methanesulfonamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]pyrrolidin-2-yl]methyl}methanesulfonamide
• 别名: N-[((2S,4S)-4-fluoro-1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}pyrrolidin-2-yl)methyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 8.6550045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4861302
• LogD (pH = 7.4): -0.5087296
• Log P: -0.4858327
• 摩尔折射率: 88.6311 cm^3
• 极化性: 35.04427 Å^3
• 极化表面积: 108.3 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: 5
• 质子供体: 2
• Log P: -0.99
• LOG S: -2.37
• 极化表面积: 108.3 Å^2
• 可自由旋转的化学键: 4