N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4-(pyrrolidin-1-yl)butanamide

• ChemBase编号: 638989
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: n1(c(c(cn1)C(NC(=O)CCCN1CCCC1)C)C)c1cc(F)ccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1cccc(c1)F)C)CCCN1CCCC1
• InChI: InChI=1S/C20H27FN4O/c1-15(23-20(26)9-6-12-24-10-3-4-11-24)19-14-22-25(16(19)2)18-8-5-7-17(21)13-18/h5,7-8,13-15H,3-4,6,9-12H2,1-2H3,(H,23,26)
• InChIKey: GXDMATFWXWOUMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4-(pyrrolidin-1-yl)butanamide
• IUPAC传统名: N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}-4-(pyrrolidin-1-yl)butanamide
• 别名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4-pyrrolidin-1-ylbutanamide

理论计算性质

JChem

• Acid pKa: 14.949963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8280405
• LogD (pH = 7.4): 0.3567313
• Log P: 2.5854876
• 摩尔折射率: 102.5462 cm^3
• 极化性: 39.236965 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.57
• LOG S: -4.01
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7