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

• ChemBase编号: 338467
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1[nH]nc(c1)c1cccc(c1)OC)C
• InChI: InChI=1S/C18H20N4O2S/c1-4-14-17(25-11(2)20-14)10-19-18(23)16-9-15(21-22-16)12-6-5-7-13(8-12)24-3/h5-9H,4,10H2,1-3H3,(H,19,23)(H,21,22)
• InChIKey: TYSIBYJVHFAOGM-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-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.35551
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6163852
• LogD (pH = 7.4): 2.613143
• Log P: 2.617828
• 摩尔折射率: 98.0896 cm^3
• 极化性: 38.012115 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.56
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6