N-methyl-1-{[3-(5-methylfuran-2-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 572529
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(nn(c1)c1ccccc1)c1oc(cc1)C)CN1CC(C(=O)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1cn(nc1c1ccc(o1)C)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-15-8-9-19(27-15)20-17(13-24-11-10-16(12-24)21(26)22-2)14-25(23-20)18-6-4-3-5-7-18/h3-9,14,16H,10-13H2,1-2H3,(H,22,26)
• InChIKey: AHSBCZDFWGYQII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{[3-(5-methylfuran-2-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-1-{[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl}pyrrolidine-3-carboxamide
• 别名: N-methyl-1-{[3-(5-methyl-2-furyl)-1-phenyl-1H-pyrazol-4-yl]methyl}pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.365853
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6267023
• LogD (pH = 7.4): 1.0284246
• Log P: 2.4945276
• 摩尔折射率: 105.613 cm^3
• 极化性: 41.9082 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: 2.22
• LOG S: -3.75
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5