3-[3-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}amino)phenyl]-N-methylpropanamide

• ChemBase编号: 518505
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(c([nH]nc1C)C)CNC(=O)Nc1cc(CCC(=O)NC)ccc1
• Canonical SMILES: CNC(=O)CCc1cccc(c1)NC(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H23N5O2/c1-11-15(12(2)22-21-11)10-19-17(24)20-14-6-4-5-13(9-14)7-8-16(23)18-3/h4-6,9H,7-8,10H2,1-3H3,(H,18,23)(H,21,22)(H2,19,20,24)
• InChIKey: LTKQIGBFFCHHPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.480847
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 0.9568998
• LogD (pH = 7.4): 0.9596897
• Log P: 0.95972574
• 摩尔折射率: 95.1631 cm^3
• 极化性: 34.853447 Å^3
• 极化表面积: 98.91 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: 3
• 质子供体: 4
• Log P: 0.76
• LOG S: -2.25
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 6