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

• ChemBase编号: 733603
• 分子式: C18H18FN3OS
• 平均质量: 343.4184232
• 单一同位素质量: 343.11546143
• SMILES: n1(ncc(c1)CN(C(=O)CCc1sccc1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)CCc1cccs1)C
• InChI: InChI=1S/C18H18FN3OS/c1-21(18(23)9-8-17-3-2-10-24-17)12-14-11-20-22(13-14)16-6-4-15(19)5-7-16/h2-7,10-11,13H,8-9,12H2,1H3
• InChIKey: QKLQWSHPZLHVBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5618157
• LogD (pH = 7.4): 3.5618467
• Log P: 3.5618472
• 摩尔折射率: 93.8168 cm^3
• 极化性: 35.72286 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.16
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6