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

• ChemBase编号: 499660
• 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)CN1C(c2onc(c2)C)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C20H24N4O2/c1-14-12-19(26-21-14)18-10-7-11-23(18)13-17-15(2)22(3)24(20(17)25)16-8-5-4-6-9-16/h4-6,8-9,12,18H,7,10-11,13H2,1-3H3
• InChIKey: TUZBFDBYNRUEGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}-2-phenylpyrazol-3-one
• 别名: 1,5-dimethyl-4-{[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]methyl}-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): -0.91120595
• LogD (pH = 7.4): 0.8607893
• Log P: 1.648452
• 摩尔折射率: 102.0102 cm^3
• 极化性: 38.23695 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.82
• 极化表面积: 56.2 Å^2
• 可自由旋转的化学键: 4