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

• ChemBase编号: 585394
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1(c([nH]nc1C)C)CN(Cc1ccc(C(=O)N)cc1)C
• Canonical SMILES: CN(Cc1c(C)n[nH]c1C)Cc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C15H20N4O/c1-10-14(11(2)18-17-10)9-19(3)8-12-4-6-13(7-5-12)15(16)20/h4-7H,8-9H2,1-3H3,(H2,16,20)(H,17,18)
• InChIKey: HKKGHPXJHFBFKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.381675
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1426277
• LogD (pH = 7.4): 0.58618504
• Log P: 1.1248715
• 摩尔折射率: 81.7203 cm^3
• 极化性: 30.127996 Å^3
• 极化表面积: 75.01 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: 1.39
• LOG S: -2.37
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 5