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

• ChemBase编号: 768501
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)Nc2ccc(C(=O)N(Cc3cn(nc3)CC)C)cc2)c(occ1)C
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)c1ccc(cc1)NC(=O)c1ccoc1C)C
• InChI: InChI=1S/C20H22N4O3/c1-4-24-13-15(11-21-24)12-23(3)20(26)16-5-7-17(8-6-16)22-19(25)18-9-10-27-14(18)2/h5-11,13H,4,12H2,1-3H3,(H,22,25)
• InChIKey: RGQJOWAAYFMHNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)carbamoyl}phenyl)-2-methylfuran-3-carboxamide
• IUPAC传统名: N-(4-{[(1-ethylpyrazol-4-yl)methyl](methyl)carbamoyl}phenyl)-2-methylfuran-3-carboxamide
• 别名: N-(4-{[[(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)amino]carbonyl}phenyl)-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 12.213676
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2119956
• LogD (pH = 7.4): 2.2120638
• Log P: 2.212071
• 摩尔折射率: 116.391 cm^3
• 极化性: 38.11034 Å^3
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.37
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 6