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

• ChemBase编号: 636421
• 分子式: C17H17FN4OS
• 平均质量: 344.4064832
• 单一同位素质量: 344.1107104
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1c[nH]nc1c1cccc(c1)F)C
• InChI: InChI=1S/C17H17FN4OS/c1-3-14-15(24-10(2)21-14)9-19-17(23)13-8-20-22-16(13)11-5-4-6-12(18)7-11/h4-8H,3,9H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: IPIXJGAIYOTFRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.663699
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.996781
• LogD (pH = 7.4): 2.99584
• Log P: 2.9982
• 摩尔折射率: 91.9653 cm^3
• 极化性: 35.168583 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.25
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5