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

• ChemBase编号: 523722
• 分子式: C15H14FN5OS
• 平均质量: 331.3679632
• 单一同位素质量: 331.09030931
• SMILES: c1(C(=O)N(Cc2c(nns2)C)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C15H14FN5OS/c1-9-13(23-20-18-9)8-21(2)15(22)12-7-17-19-14(12)10-4-3-5-11(16)6-10/h3-7H,8H2,1-2H3,(H,17,19)
• InChIKey: UMTRRTPARFUOAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.544749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3281927
• LogD (pH = 7.4): 2.3279111
• Log P: 2.3282201
• 摩尔折射率: 86.884 cm^3
• 极化性: 32.597473 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.8
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4