3-(3-fluorophenyl)-N-methyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 408119
• 分子式: C16H14FN3OS
• 平均质量: 315.3652632
• 单一同位素质量: 315.0841613
• SMILES: c1(C(=O)N(Cc2cscc2)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C16H14FN3OS/c1-20(9-11-5-6-22-10-11)16(21)14-8-18-19-15(14)12-3-2-4-13(17)7-12/h2-8,10H,9H2,1H3,(H,18,19)
• InChIKey: UUMXWFSKRCLJQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-methyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-methyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-methyl-N-(3-thienylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.549486
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2560883
• LogD (pH = 7.4): 3.2558093
• Log P: 3.256115
• 摩尔折射率: 85.3162 cm^3
• 极化性: 32.51044 Å^3
• 极化表面积: 48.99 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: 2.04
• LOG S: -3.24
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4