N-{4-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetamido]-2-methoxyphenyl}-2,2-dimethylpropanamide

• ChemBase编号: 667716
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1(c(cc(n1)C)N)CC(=O)Nc1cc(c(NC(=O)C(C)(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)C(C)(C)C)NC(=O)Cn1nc(cc1N)C
• InChI: InChI=1S/C18H25N5O3/c1-11-8-15(19)23(22-11)10-16(24)20-12-6-7-13(14(9-12)26-5)21-17(25)18(2,3)4/h6-9H,10,19H2,1-5H3,(H,20,24)(H,21,25)
• InChIKey: DGLUXNGJMMTVIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetamido]-2-methoxyphenyl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{4-[2-(5-amino-3-methylpyrazol-1-yl)acetamido]-2-methoxyphenyl}-2,2-dimethylpropanamide
• 别名: N-(4-{[(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]amino}-2-methoxyphenyl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 12.288572
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5618588
• LogD (pH = 7.4): 1.5844014
• Log P: 1.5847018
• 摩尔折射率: 112.8971 cm^3
• 极化性: 37.458424 Å^3
• 极化表面积: 111.27 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: 0.49
• LOG S: -2.24
• 极化表面积: 111.27 Å^2
• 可自由旋转的化学键: 6