2-fluoro-N-[1-({[3-(pyridin-3-yloxy)propyl]carbamoyl}methyl)-1H-pyrazol-4-yl]benzamide

• ChemBase编号: 537999
• 分子式: C20H20FN5O3
• 平均质量: 397.4029032
• 单一同位素质量: 397.15501775
• SMILES: C(=O)(c1c(F)cccc1)Nc1cn(nc1)CC(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccccc1F)NCCCOc1cccnc1
• InChI: InChI=1S/C20H20FN5O3/c21-18-7-2-1-6-17(18)20(28)25-15-11-24-26(13-15)14-19(27)23-9-4-10-29-16-5-3-8-22-12-16/h1-3,5-8,11-13H,4,9-10,14H2,(H,23,27)(H,25,28)
• InChIKey: CIWVZDFUXMQLKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[1-({[3-(pyridin-3-yloxy)propyl]carbamoyl}methyl)-1H-pyrazol-4-yl]benzamide
• IUPAC传统名: 2-fluoro-N-[1-({[3-(pyridin-3-yloxy)propyl]carbamoyl}methyl)pyrazol-4-yl]benzamide
• 别名: 2-fluoro-N-[1-(2-oxo-2-{[3-(3-pyridinyloxy)propyl]amino}ethyl)-1H-pyrazol-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 12.997979
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.94687146
• LogD (pH = 7.4): 1.0157727
• Log P: 1.0167463
• 摩尔折射率: 116.7755 cm^3
• 极化性: 39.26894 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.6
• LOG S: -4.38
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9