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

• ChemBase编号: 401462
• 分子式: C24H20FN5O2
• 平均质量: 429.4463032
• 单一同位素质量: 429.16010313
• SMILES: C(=O)(c1c(F)cccc1)Nc1cn(nc1)CC(=O)NC(c1ccncc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccncc1)c1ccccc1)Cn1ncc(c1)NC(=O)c1ccccc1F
• InChI: InChI=1S/C24H20FN5O2/c25-21-9-5-4-8-20(21)24(32)28-19-14-27-30(15-19)16-22(31)29-23(17-6-2-1-3-7-17)18-10-12-26-13-11-18/h1-15,23H,16H2,(H,28,32)(H,29,31)
• InChIKey: JVJZDSZHROVATO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.646893
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7151487
• LogD (pH = 7.4): 2.8198655
• Log P: 2.8214502
• 摩尔折射率: 130.2533 cm^3
• 极化性: 44.42893 Å^3
• 极化表面积: 88.91 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: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -5.69
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7