N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-N'-(4-methoxyphenyl)propanediamide

• ChemBase编号: 851233
• 分子式: C21H21FN4O3
• 平均质量: 396.4148432
• 单一同位素质量: 396.15976877
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)CC(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC(=O)Nc1c(C)cnn1Cc1cccc(c1)F
• InChI: InChI=1S/C21H21FN4O3/c1-14-12-23-26(13-15-4-3-5-16(22)10-15)21(14)25-20(28)11-19(27)24-17-6-8-18(29-2)9-7-17/h3-10,12H,11,13H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: XBSQJHCKSXHZCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-N'-(4-methoxyphenyl)propanediamide
• IUPAC传统名: N-{2-[(3-fluorophenyl)methyl]-4-methylpyrazol-3-yl}-N'-(4-methoxyphenyl)propanediamide
• 别名: N-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]-N'-(4-methoxyphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.449841
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2775028
• LogD (pH = 7.4): 3.2775617
• Log P: 3.2775629
• 摩尔折射率: 120.0325 cm^3
• 极化性: 39.98837 Å^3
• 极化表面积: 85.25 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: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.96
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7