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

• ChemBase编号: 515934
• 分子式: C16H18N4OS2
• 平均质量: 346.47032
• 单一同位素质量: 346.09220322
• SMILES: c1(C(=O)N(C(c2nc(cs2)C)C)C)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1[nH]nc(c1)c1ccc(s1)C)C)C
• InChI: InChI=1S/C16H18N4OS2/c1-9-8-22-15(17-9)11(3)20(4)16(21)13-7-12(18-19-13)14-6-5-10(2)23-14/h5-8,11H,1-4H3,(H,18,19)
• InChIKey: PDHCUALSTFVEAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.958174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1077962
• LogD (pH = 7.4): 3.0965178
• Log P: 3.1080747
• 摩尔折射率: 93.4385 cm^3
• 极化性: 36.0175 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.74
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4