3-[2-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]carbamoyl}amino)phenyl]-N-methylpropanamide

• ChemBase编号: 488796
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1(nc(cc1C)C)C(CNC(=O)Nc1c(CCC(=O)NC)cccc1)C
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C19H27N5O2/c1-13-11-14(2)24(23-13)15(3)12-21-19(26)22-17-8-6-5-7-16(17)9-10-18(25)20-4/h5-8,11,15H,9-10,12H2,1-4H3,(H,20,25)(H2,21,22,26)
• InChIKey: METSTEGAFNNHFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.278411
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.574436
• LogD (pH = 7.4): 1.5771888
• Log P: 1.5772246
• 摩尔折射率: 114.2743 cm^3
• 极化性: 38.53201 Å^3
• 极化表面积: 88.05 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: 1.49
• LOG S: -3.08
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 7