3-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-N-(2-methoxyphenyl)propanamide

• ChemBase编号: 482997
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCCC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)CCNCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN4O2/c1-27-18-5-3-2-4-17(18)24-19(26)10-11-22-12-15-13-23-25-20(15)14-6-8-16(21)9-7-14/h2-9,13,22H,10-12H2,1H3,(H,23,25)(H,24,26)
• InChIKey: AYSRDZQTEJHDAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-N-(2-methoxyphenyl)propanamide
• IUPAC传统名: 3-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-N-(2-methoxyphenyl)propanamide
• 别名: 3-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-N-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.44918
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.031535044
• LogD (pH = 7.4): 1.4451734
• Log P: 3.003183
• 摩尔折射率: 103.4985 cm^3
• 极化性: 39.929195 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.38
• LOG S: -3.92
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 8