4-methyl-7-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)-2H-chromen-2-one

• ChemBase编号: 316408
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c12oc(=O)cc(c1ccc(c2)CN(Cc1cn(nc1)C)CC(C)C)C
• Canonical SMILES: CC(CN(Cc1cnn(c1)C)Cc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C20H25N3O2/c1-14(2)10-23(13-17-9-21-22(4)11-17)12-16-5-6-18-15(3)7-20(24)25-19(18)8-16/h5-9,11,14H,10,12-13H2,1-4H3
• InChIKey: JHBUGMHVMALELF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)-2H-chromen-2-one
• IUPAC传统名: 4-methyl-7-{[(2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amino]methyl}chromen-2-one
• 别名: 7-({isobutyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-4-methyl-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5811098
• LogD (pH = 7.4): 2.3391001
• Log P: 3.4207873
• 摩尔折射率: 111.6335 cm^3
• 极化性: 38.271954 Å^3
• 极化表面积: 47.36 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: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 6