2-(5-acetylthiophen-3-yl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

• ChemBase编号: 829127
• 分子式: C19H18FN3O2S
• 平均质量: 371.4285232
• 单一同位素质量: 371.11037605
• SMILES: n1(ncc(c1)CN(C(=O)Cc1cc(sc1)C(=O)C)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C19H18FN3O2S/c1-13(24)18-7-14(12-26-18)8-19(25)22(2)10-15-9-21-23(11-15)17-5-3-16(20)4-6-17/h3-7,9,11-12H,8,10H2,1-2H3
• InChIKey: ZWOZYSPSTQMHFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methylacetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6748948
• LogD (pH = 7.4): 2.6749256
• Log P: 2.674926
• 摩尔折射率: 99.4646 cm^3
• 极化性: 37.655052 Å^3
• 极化表面积: 55.2 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: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.41
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6