N-[2-methyl-6-(propan-2-yl)phenyl]-2-{methyl[2-(1H-pyrazol-4-yl)ethyl]amino}acetamide

• ChemBase编号: 509038
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(NC(=O)CN(CCc2c[nH]nc2)C)c(C(C)C)cccc1C
• Canonical SMILES: CN(CC(=O)Nc1c(C)cccc1C(C)C)CCc1cn[nH]c1
• InChI: InChI=1S/C18H26N4O/c1-13(2)16-7-5-6-14(3)18(16)21-17(23)12-22(4)9-8-15-10-19-20-11-15/h5-7,10-11,13H,8-9,12H2,1-4H3,(H,19,20)(H,21,23)
• InChIKey: ZXIVCRXRORBULV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-6-(propan-2-yl)phenyl]-2-{methyl[2-(1H-pyrazol-4-yl)ethyl]amino}acetamide
• IUPAC传统名: N-(2-isopropyl-6-methylphenyl)-2-{methyl[2-(1H-pyrazol-4-yl)ethyl]amino}acetamide
• 别名: N-(2-isopropyl-6-methylphenyl)-2-{methyl[2-(1H-pyrazol-4-yl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 13.645986
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4900042
• LogD (pH = 7.4): 2.9712462
• Log P: 3.1782036
• 摩尔折射率: 96.637 cm^3
• 极化性: 35.79684 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.54
• LOG S: -2.81
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7