2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}acetamide

• ChemBase编号: 487903
• 分子式: C18H21FN6OS
• 平均质量: 388.4623432
• 单一同位素质量: 388.14815854
• SMILES: n1(c(c(cn1)C(NC(=O)CSc1nc(n[nH]1)CC)C)C)c1cc(F)ccc1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C18H21FN6OS/c1-4-16-22-18(24-23-16)27-10-17(26)21-11(2)15-9-20-25(12(15)3)14-7-5-6-13(19)8-14/h5-9,11H,4,10H2,1-3H3,(H,21,26)(H,22,23,24)
• InChIKey: HKISNMXNZISEMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 8.246371
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2008817
• LogD (pH = 7.4): 3.145644
• Log P: 3.2017424
• 摩尔折射率: 106.1133 cm^3
• 极化性: 39.622875 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.25
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7