2-methyl-N-(4-{[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]carbamoyl}phenyl)furan-3-carboxamide

• ChemBase编号: 496132
• 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)NC(Cc3[nH]nc(c3)C)C)cc2)c(occ1)C
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)NC(=O)c1ccoc1C)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C20H22N4O3/c1-12(10-17-11-13(2)23-24-17)21-19(25)15-4-6-16(7-5-15)22-20(26)18-8-9-27-14(18)3/h4-9,11-12H,10H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)
• InChIKey: QFGOUAMZLHRBKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(4-{[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]carbamoyl}phenyl)furan-3-carboxamide
• IUPAC传统名: 2-methyl-N-(4-{[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]carbamoyl}phenyl)furan-3-carboxamide
• 别名: 2-methyl-N-[4-({[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]amino}carbonyl)phenyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 12.218615
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0344915
• LogD (pH = 7.4): 2.035794
• Log P: 2.035817
• 摩尔折射率: 105.2829 cm^3
• 极化性: 38.113316 Å^3
• 极化表面积: 100.02 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: 3
• Log P: 1.54
• LOG S: -3.19
• 极化表面积: 100.02 Å^2
• 可自由旋转的化学键: 6