3-[(4-fluorophenyl)formamido]-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase编号: 725220
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c1(c(n[nH]c1)c1ccccc1)CNC(=O)CCNC(=O)c1ccc(cc1)F
• Canonical SMILES: O=C(NCc1c[nH]nc1c1ccccc1)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H19FN4O2/c21-17-8-6-15(7-9-17)20(27)22-11-10-18(26)23-12-16-13-24-25-19(16)14-4-2-1-3-5-14/h1-9,13H,10-12H2,(H,22,27)(H,23,26)(H,24,25)
• InChIKey: BQEVJKGXZLTUFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)formamido]-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-[(4-fluorophenyl)formamido]-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]propanamide
• 别名: 4-fluoro-N-(3-oxo-3-{[(3-phenyl-1H-pyrazol-4-yl)methyl]amino}propyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.146302
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3836124
• LogD (pH = 7.4): 2.383725
• Log P: 2.3837264
• 摩尔折射率: 100.8166 cm^3
• 极化性: 38.733036 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 2.41
• LOG S: -3.93
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7