N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 790843
• 分子式: C19H18FN3O2S
• 平均质量: 371.4285232
• 单一同位素质量: 371.11037605
• SMILES: n1(ncc(c1)CNC(=O)c1sc(cc1)C1OCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CNC(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C19H18FN3O2S/c20-14-3-5-15(6-4-14)23-12-13(11-22-23)10-21-19(24)18-8-7-17(26-18)16-2-1-9-25-16/h3-8,11-12,16H,1-2,9-10H2,(H,21,24)
• InChIKey: LHLMNBQNQKWYFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.753903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3871863
• LogD (pH = 7.4): 3.3872173
• Log P: 3.3872178
• 摩尔折射率: 98.6761 cm^3
• 极化性: 37.360485 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.21
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5