N-[3-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)carbamoyl}amino)-4-methoxyphenyl]acetamide

• ChemBase编号: 427618
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)Nc1cc(NC(=O)C)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N(CCc1c(C)n[nH]c1C)C)NC(=O)C
• InChI: InChI=1S/C18H25N5O3/c1-11-15(12(2)22-21-11)8-9-23(4)18(25)20-16-10-14(19-13(3)24)6-7-17(16)26-5/h6-7,10H,8-9H2,1-5H3,(H,19,24)(H,20,25)(H,21,22)
• InChIKey: BTBZHBZTAGKGEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)carbamoyl}amino)-4-methoxyphenyl]acetamide
• IUPAC传统名: N-[3-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)carbamoyl}amino)-4-methoxyphenyl]acetamide
• 别名: N-[3-({[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino]carbonyl}amino)-4-methoxyphenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.7403965
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0496587
• LogD (pH = 7.4): 1.05299
• Log P: 1.0530517
• 摩尔折射率: 103.5135 cm^3
• 极化性: 37.381107 Å^3
• 极化表面积: 99.35 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: 1.6
• LOG S: -3.19
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6