3-(2-fluorophenyl)-N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 440256
• 分子式: C18H18FN3O2S
• 平均质量: 359.4178232
• 单一同位素质量: 359.11037605
• SMILES: c1(c(c2c(F)cccc2)n[nH]c1)C(=O)N(Cc1sc(cc1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1c[nH]nc1c1ccccc1F)Cc1ccc(s1)C
• InChI: InChI=1S/C18H18FN3O2S/c1-12-6-7-13(25-12)11-22(8-9-23)18(24)15-10-20-21-17(15)14-4-2-3-5-16(14)19/h2-7,10,23H,8-9,11H2,1H3,(H,20,21)
• InChIKey: JBVZKXQTNBCLNW-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-4-carboxamide
• IUPAC传统名: 3-(2-fluorophenyl)-N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-4-carboxamide
• 别名: 3-(2-fluorophenyl)-N-(2-hydroxyethyl)-N-[(5-methyl-2-thienyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.450855
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3442552
• LogD (pH = 7.4): 3.3404958
• Log P: 3.3443131
• 摩尔折射率: 96.4489 cm^3
• 极化性: 36.75635 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: 2.49
• LOG S: -3.95
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6