3-[2-({[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)carbamoyl}amino)phenyl]-N-methylpropanamide

• ChemBase编号: 547876
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C(=O)(Nc1c(CCC(=O)NC)cccc1)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C20H29N5O2/c1-20(2,3)17-12-15(23-24-17)13-25(5)19(27)22-16-9-7-6-8-14(16)10-11-18(26)21-4/h6-9,12H,10-11,13H2,1-5H3,(H,21,26)(H,22,27)(H,23,24)
• InChIKey: BHHFKXYXIULYBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)carbamoyl}amino)phenyl]-N-methylpropanamide
• IUPAC传统名: 3-[2-({[(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl)carbamoyl}amino)phenyl]-N-methylpropanamide
• 别名: 3-[2-({[[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino]carbonyl}amino)phenyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.098748
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.702816
• LogD (pH = 7.4): 2.70337
• Log P: 2.703378
• 摩尔折射率: 108.49 cm^3
• 极化性: 40.445698 Å^3
• 极化表面积: 90.12 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: 3
• 质子供体: 3
• Log P: 1.37
• LOG S: -3.08
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7