N-[4-({[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]carbamoyl}methyl)phenyl]butanamide

• ChemBase编号: 419735
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(nc(cc1C)C)CC(NC(=O)Cc1ccc(NC(=O)CCC)cc1)C
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C20H28N4O2/c1-5-6-19(25)22-18-9-7-17(8-10-18)12-20(26)21-15(3)13-24-16(4)11-14(2)23-24/h7-11,15H,5-6,12-13H2,1-4H3,(H,21,26)(H,22,25)
• InChIKey: DNPUYHAOWKBUTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]carbamoyl}methyl)phenyl]butanamide
• IUPAC传统名: N-[4-({[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl}methyl)phenyl]butanamide
• 别名: N-[4-(2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]amino}-2-oxoethyl)phenyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.153663
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3846679
• LogD (pH = 7.4): 2.3875923
• Log P: 2.38763
• 摩尔折射率: 115.3278 cm^3
• 极化性: 39.230053 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.63
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8