3-({[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}methyl)-4H-chromen-4-one

• ChemBase编号: 781190
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CN(Cc1coc2c(c1=O)cccc2)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C19H23N3O2/c1-19(2,3)17-9-14(20-21-17)11-22(4)10-13-12-24-16-8-6-5-7-15(16)18(13)23/h5-9,12H,10-11H2,1-4H3,(H,20,21)
• InChIKey: ZUNMIBPNSJLDSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.423653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.774695
• LogD (pH = 7.4): 3.3566623
• Log P: 3.3725712
• 摩尔折射率: 95.6181 cm^3
• 极化性: 36.344746 Å^3
• 极化表面积: 58.22 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -2.85
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5