5-[(dimethylamino)methyl]-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-N-(propan-2-yl)furan-2-carboxamide

• ChemBase编号: 658760
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(c1oc(cc1)CN(C)C)N(Cc1n[nH]c(c1)c1ccccc1)C(C)C
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)N(C(C)C)Cc1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C21H26N4O2/c1-15(2)25(21(26)20-11-10-18(27-20)14-24(3)4)13-17-12-19(23-22-17)16-8-6-5-7-9-16/h5-12,15H,13-14H2,1-4H3,(H,22,23)
• InChIKey: QTQRVUQJZZTJGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylamino)methyl]-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-N-(propan-2-yl)furan-2-carboxamide
• IUPAC传统名: 5-[(dimethylamino)methyl]-N-isopropyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]furan-2-carboxamide
• 别名: 5-[(dimethylamino)methyl]-N-isopropyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 11.51396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.59232336
• LogD (pH = 7.4): 2.253621
• Log P: 2.6436212
• 摩尔折射率: 107.6998 cm^3
• 极化性: 41.792847 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.29
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 7