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

• ChemBase编号: 631542
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: n1(ncc(c1)C(=O)NCc1sc(nc1C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCc1sc(nc1C)C
• InChI: InChI=1S/C17H18N4O2S/c1-11-16(24-12(2)20-11)9-18-17(22)13-8-19-21(10-13)14-6-4-5-7-15(14)23-3/h4-8,10H,9H2,1-3H3,(H,18,22)
• InChIKey: QYCPZSHTUFWJCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.130578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7442309
• LogD (pH = 7.4): 1.7458285
• Log P: 1.7458496
• 摩尔折射率: 93.4953 cm^3
• 极化性: 35.507904 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.22
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5