2-{[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}-N-(4-methylphenyl)propanamide

• ChemBase编号: 524928
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1c(cc([nH]1)CN(C(C(=O)Nc1ccc(cc1)C)C)C)C(C)(C)C
• Canonical SMILES: CN(C(C(=O)Nc1ccc(cc1)C)C)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C19H28N4O/c1-13-7-9-15(10-8-13)20-18(24)14(2)23(6)12-16-11-17(22-21-16)19(3,4)5/h7-11,14H,12H2,1-6H3,(H,20,24)(H,21,22)
• InChIKey: VVQGOTHWYKEEQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}-N-(4-methylphenyl)propanamide
• IUPAC传统名: 2-{[(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl)amino}-N-(4-methylphenyl)propanamide
• 别名: 2-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino]-N-(4-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.594097
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2585223
• LogD (pH = 7.4): 4.0356374
• Log P: 4.064205
• 摩尔折射率: 100.3565 cm^3
• 极化性: 37.712635 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.53
• LOG S: -4.61
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6