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

• ChemBase编号: 622547
• 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(c2noc(c2)C)CCC1
• Canonical SMILES: Cc1onc(c1)C1CCCN1Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C20H24N4O2/c1-14-12-18(21-26-14)19-10-7-11-23(19)13-17-15(2)22(3)24(20(17)25)16-8-5-4-6-9-16/h4-6,8-9,12,19H,7,10-11,13H2,1-3H3
• InChIKey: HOYOLONMZFZPPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}-2-phenylpyrazol-3-one
• 别名: 1,5-dimethyl-4-{[2-(5-methylisoxazol-3-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): 0.12746483
• LogD (pH = 7.4): 1.7251633
• Log P: 2.0303032
• 摩尔折射率: 102.2438 cm^3
• 极化性: 38.23928 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