N-[4-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)phenyl]acetamide

• ChemBase编号: 756468
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(cn(nc1)C)CN(Cc1ccc(NC(=O)C)cc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1cnn(c1)C)Cc1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C18H26N4O/c1-14(2)10-22(13-17-9-19-21(4)11-17)12-16-5-7-18(8-6-16)20-15(3)23/h5-9,11,14H,10,12-13H2,1-4H3,(H,20,23)
• InChIKey: DCUGTTPTVPLUAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)phenyl]acetamide
• IUPAC传统名: N-(4-{[(2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amino]methyl}phenyl)acetamide
• 别名: N-[4-({isobutyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.355077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.45726955
• LogD (pH = 7.4): 1.2558191
• Log P: 2.5489893
• 摩尔折射率: 106.7239 cm^3
• 极化性: 35.942627 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.33
• LOG S: -3.49
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7