3-{3,5-dimethyl-4-[2-(2-methylpropoxy)phenyl]-1H-pyrazol-1-yl}propanamide

• ChemBase编号: 651629
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(c(nn(c1C)CCC(=O)N)C)c1c(OCC(C)C)cccc1
• Canonical SMILES: CC(COc1ccccc1c1c(C)nn(c1C)CCC(=O)N)C
• InChI: InChI=1S/C18H25N3O2/c1-12(2)11-23-16-8-6-5-7-15(16)18-13(3)20-21(14(18)4)10-9-17(19)22/h5-8,12H,9-11H2,1-4H3,(H2,19,22)
• InChIKey: PJGRFPFIIFHCNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3,5-dimethyl-4-[2-(2-methylpropoxy)phenyl]-1H-pyrazol-1-yl}propanamide
• IUPAC传统名: 3-{3,5-dimethyl-4-[2-(2-methylpropoxy)phenyl]pyrazol-1-yl}propanamide
• 别名: 3-[4-(2-isobutoxyphenyl)-3,5-dimethyl-1H-pyrazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.055096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.37253
• LogD (pH = 7.4): 2.3739302
• Log P: 2.373948
• 摩尔折射率: 102.6524 cm^3
• 极化性: 36.394463 Å^3
• 极化表面积: 70.14 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: 1
• Log P: 2.98
• LOG S: -4.04
• 极化表面积: 70.14 Å^2
• 可自由旋转的化学键: 7