N-[(2,5-difluorophenyl)methyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 852255
• 分子式: C16H13F2N3OS
• 平均质量: 333.3557264
• 单一同位素质量: 333.07473949
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCc1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)CNC(=O)c1[nH]nc(c1)c1ccc(s1)C)F
• InChI: InChI=1S/C16H13F2N3OS/c1-9-2-5-15(23-9)13-7-14(21-20-13)16(22)19-8-10-6-11(17)3-4-12(10)18/h2-7H,8H2,1H3,(H,19,22)(H,20,21)
• InChIKey: AJPSYFWZPNWUSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-difluorophenyl)methyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2,5-difluorophenyl)methyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(2,5-difluorobenzyl)-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.989606
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.737567
• LogD (pH = 7.4): 3.72695
• Log P: 3.7377088
• 摩尔折射率: 85.3538 cm^3
• 极化性: 32.165924 Å^3
• 极化表面积: 57.78 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: 2
• Log P: 2.88
• LOG S: -4.09
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4