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

• ChemBase编号: 412254
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1c(cc([nH]1)CNC(=O)Nc1cc(NC(=O)COC)ccc1)C(C)(C)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1)NC(=O)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C18H25N5O3/c1-18(2,3)15-9-14(22-23-15)10-19-17(25)21-13-7-5-6-12(8-13)20-16(24)11-26-4/h5-9H,10-11H2,1-4H3,(H,20,24)(H,22,23)(H2,19,21,25)
• InChIKey: SLANNBMWFDOKDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.644362
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.0436773
• LogD (pH = 7.4): 2.044231
• Log P: 2.0442405
• 摩尔折射率: 102.2822 cm^3
• 极化性: 37.47071 Å^3
• 极化表面积: 108.14 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: 4
• Log P: 1.93
• LOG S: -3.47
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 7