N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 783540
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)Cc1ccc(n2nccc2)cc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H24N4O2/c1-15-4-9-21(27-15)19-13-24(14-20(19)23-16(2)26)12-17-5-7-18(8-6-17)25-11-3-10-22-25/h3-11,19-20H,12-14H2,1-2H3,(H,23,26)/t19-,20-/m1/s1
• InChIKey: USDNHOFTTWUMPK-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{[4-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(5-methyl-2-furyl)-1-[4-(1H-pyrazol-1-yl)benzyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.279352
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9531951
• LogD (pH = 7.4): 0.79220194
• Log P: 1.948633
• 摩尔折射率: 104.7678 cm^3
• 极化性: 40.520096 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.71
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5