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

• ChemBase编号: 351184
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(c([nH]nc1C)C)CN(Cc1ccc(NC(=O)C)cc1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C16H22N4O/c1-11-16(12(2)19-18-11)10-20(4)9-14-5-7-15(8-6-14)17-13(3)21/h5-8H,9-10H2,1-4H3,(H,17,21)(H,18,19)
• InChIKey: OMLZOLLTDRACLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.274766
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.90765345
• LogD (pH = 7.4): 0.85062605
• Log P: 1.5119416
• 摩尔折射率: 87.5049 cm^3
• 极化性: 32.177254 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.77
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5