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

• ChemBase编号: 503149
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(Cc1noc(c1)C1CC1)C
• Canonical SMILES: CN(Cc1c(C)n(n(c1=O)c1ccccc1)C)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C20H24N4O2/c1-14-18(20(25)24(23(14)3)17-7-5-4-6-8-17)13-22(2)12-16-11-19(26-21-16)15-9-10-15/h4-8,11,15H,9-10,12-13H2,1-3H3
• InChIKey: IEUZAYDJAMXYMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.72919834
• LogD (pH = 7.4): 1.7759733
• Log P: 1.8363187
• 摩尔折射率: 102.1509 cm^3
• 极化性: 38.23852 Å^3
• 极化表面积: 52.82 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: 1.6
• LOG S: -3.14
• 极化表面积: 56.2 Å^2
• 可自由旋转的化学键: 6