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

• ChemBase编号: 734387
• 分子式: C18H18FN3O2S
• 平均质量: 359.4178232
• 单一同位素质量: 359.11037605
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)N(Cc1sc(cc1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]nc(c1)c1ccccc1F)Cc1ccc(s1)C
• InChI: InChI=1S/C18H18FN3O2S/c1-12-6-7-13(25-12)11-22(8-9-23)18(24)17-10-16(20-21-17)14-4-2-3-5-15(14)19/h2-7,10,23H,8-9,11H2,1H3,(H,20,21)
• InChIKey: GCJBLMCHGQJBEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.039627
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2641852
• LogD (pH = 7.4): 3.2547123
• Log P: 3.2643142
• 摩尔折射率: 96.3264 cm^3
• 极化性: 36.75662 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 2.17
• LOG S: -3.67
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6