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

• ChemBase编号: 409054
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C21H27N5O/c1-15-12-16(2)25(22-15)19-10-11-24(13-19)14-20-17(3)23(4)26(21(20)27)18-8-6-5-7-9-18/h5-9,12,19H,10-11,13-14H2,1-4H3
• InChIKey: QOKJVKDETLREQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]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): -1.3539834
• LogD (pH = 7.4): 0.39179423
• Log P: 1.551212
• 摩尔折射率: 119.5756 cm^3
• 极化性: 40.74612 Å^3
• 极化表面积: 44.61 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: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.53
• 极化表面积: 47.99 Å^2
• 可自由旋转的化学键: 4