N-[3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]thiomorpholine-4-carboxamide

• ChemBase编号: 792969
• 分子式: C17H21FN4OS
• 平均质量: 348.4382432
• 单一同位素质量: 348.14201053
• SMILES: c1(c(c(nn1C)CC)c1ccc(cc1)F)NC(=O)N1CCSCC1
• Canonical SMILES: CCc1nn(c(c1c1ccc(cc1)F)NC(=O)N1CCSCC1)C
• InChI: InChI=1S/C17H21FN4OS/c1-3-14-15(12-4-6-13(18)7-5-12)16(21(2)20-14)19-17(23)22-8-10-24-11-9-22/h4-7H,3,8-11H2,1-2H3,(H,19,23)
• InChIKey: PXMYVJCDBRIZFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]thiomorpholine-4-carboxamide
• IUPAC传统名: N-[5-ethyl-4-(4-fluorophenyl)-2-methylpyrazol-3-yl]thiomorpholine-4-carboxamide
• 别名: N-[3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]thiomorpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.092185
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8246768
• LogD (pH = 7.4): 2.8249023
• Log P: 2.8249059
• 摩尔折射率: 107.4789 cm^3
• 极化性: 36.97955 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.09
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3