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

• ChemBase编号: 594468
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCc1sc(nc1C)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1sc(nc1C)C
• InChI: InChI=1S/C17H18N4O2S/c1-10-16(24-11(2)19-10)9-18-17(22)15-8-14(20-21-15)12-4-6-13(23-3)7-5-12/h4-8H,9H2,1-3H3,(H,18,22)(H,20,21)
• InChIKey: FUPVDAIQIGVSMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.454545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9156091
• LogD (pH = 7.4): 1.9135513
• Log P: 1.9172919
• 摩尔折射率: 93.4627 cm^3
• 极化性: 36.169674 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 1.58
• LOG S: -3.05
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5