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

• ChemBase编号: 393553
• 分子式: C22H23FN4O5
• 平均质量: 442.4402232
• 单一同位素质量: 442.16524808
• SMILES: C(=O)(c1c(F)cccc1)Nc1cn(nc1)CC(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)Cn1ncc(c1)NC(=O)c1ccccc1F)O
• InChI: InChI=1S/C22H23FN4O5/c1-31-17-5-4-6-18(9-17)32-14-16(28)11-24-21(29)13-27-12-15(10-25-27)26-22(30)19-7-2-3-8-20(19)23/h2-10,12,16,28H,11,13-14H2,1H3,(H,24,29)(H,26,30)
• InChIKey: ZJVBPPRGRHXKEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[1-({[2-hydroxy-3-(3-methoxyphenoxy)propyl]carbamoyl}methyl)-1H-pyrazol-4-yl]benzamide
• IUPAC传统名: 2-fluoro-N-[1-({[2-hydroxy-3-(3-methoxyphenoxy)propyl]carbamoyl}methyl)pyrazol-4-yl]benzamide
• 别名: 2-fluoro-N-[1-(2-{[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 12.965696
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.3864359
• LogD (pH = 7.4): 1.3864515
• Log P: 1.3864528
• 摩尔折射率: 126.4927 cm^3
• 极化性: 43.336315 Å^3
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 1.53
• LOG S: -4.38
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 9