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

• ChemBase编号: 647910
• 分子式: C17H16FN3OS
• 平均质量: 329.3918432
• 单一同位素质量: 329.09981137
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)c1c(ccs1)C
• Canonical SMILES: Fc1cccc(c1)Cn1ncc(c1NC(=O)c1sccc1C)C
• InChI: InChI=1S/C17H16FN3OS/c1-11-6-7-23-15(11)17(22)20-16-12(2)9-19-21(16)10-13-4-3-5-14(18)8-13/h3-9H,10H2,1-2H3,(H,20,22)
• InChIKey: OZMDIHBXJDMRBQ-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}-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-{2-[(3-fluorophenyl)methyl]-4-methylpyrazol-3-yl}-3-methylthiophene-2-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]-3-methylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.892079
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.389125
• LogD (pH = 7.4): 4.3891788
• Log P: 4.3891807
• 摩尔折射率: 101.5495 cm^3
• 极化性: 32.986916 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.0
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4