N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-(2-oxopyrrolidin-1-yl)butanamide

• ChemBase编号: 817748
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: n1(ncc(c1)CN(C(=O)CCCN1C(=O)CCC1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)CCCN1CCCC1=O)C
• InChI: InChI=1S/C19H23FN4O2/c1-22(18(25)4-2-10-23-11-3-5-19(23)26)13-15-12-21-24(14-15)17-8-6-16(20)7-9-17/h6-9,12,14H,2-5,10-11,13H2,1H3
• InChIKey: OBPYGMXXYBAZSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-(2-oxopyrrolidin-1-yl)butanamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-4-(2-oxopyrrolidin-1-yl)butanamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-(2-oxo-1-pyrrolidinyl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2410957
• LogD (pH = 7.4): 1.2411267
• Log P: 1.2411271
• 摩尔折射率: 97.4999 cm^3
• 极化性: 37.181046 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.57
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7