1,5-dimethyl-4-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 628191
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(Cc1nc(on1)C)C
• Canonical SMILES: CN(Cc1c(C)n(n(c1=O)c1ccccc1)C)Cc1noc(n1)C
• InChI: InChI=1S/C17H21N5O2/c1-12-15(10-20(3)11-16-18-13(2)24-19-16)17(23)22(21(12)4)14-8-6-5-7-9-14/h5-9H,10-11H2,1-4H3
• InChIKey: VYHCFCBQDDKVFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-2-phenylpyrazol-3-one
• 别名: 1,5-dimethyl-4-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1698054
• LogD (pH = 7.4): 1.4868758
• Log P: 1.4928722
• 摩尔折射率: 93.4555 cm^3
• 极化性: 34.424923 Å^3
• 极化表面积: 65.71 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: 5
• 质子供体: 0
• Log P: -0.62
• LOG S: -2.37
• 极化表面积: 69.09 Å^2
• 可自由旋转的化学键: 5