2-{[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]amino}-N-[2-methyl-6-(propan-2-yl)phenyl]acetamide

• ChemBase编号: 546655
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(c(C(C)C)cccc1C)NC(=O)CNC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NCC(=O)Nc1c(C)cccc1C(C)C
• InChI: InChI=1S/C19H28N4O/c1-12(2)17-8-6-7-13(3)19(17)21-18(24)11-20-14(4)9-16-10-15(5)22-23-16/h6-8,10,12,14,20H,9,11H2,1-5H3,(H,21,24)(H,22,23)
• InChIKey: AYMLBNQABINBKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]amino}-N-[2-methyl-6-(propan-2-yl)phenyl]acetamide
• IUPAC传统名: N-(2-isopropyl-6-methylphenyl)-2-{[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]amino}acetamide
• 别名: N-(2-isopropyl-6-methylphenyl)-2-{[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 13.647796
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.22440143
• LogD (pH = 7.4): 1.898405
• Log P: 3.0344005
• 摩尔折射率: 100.3405 cm^3
• 极化性: 37.557854 Å^3
• 极化表面积: 69.81 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: 3
• Log P: 1.51
• LOG S: -2.89
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7