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

• ChemBase编号: 463291
• 分子式: C17H20N4OS2
• 平均质量: 360.4969
• 单一同位素质量: 360.10785328
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCc1nc(sc1)C(C)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C17H20N4OS2/c1-10(2)17-19-12(9-23-17)6-7-18-16(22)14-8-13(20-21-14)15-5-4-11(3)24-15/h4-5,8-10H,6-7H2,1-3H3,(H,18,22)(H,20,21)
• InChIKey: QXQDHEQTALJGAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.994467
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.794844
• LogD (pH = 7.4): 3.7855136
• Log P: 3.7961693
• 摩尔折射率: 97.9487 cm^3
• 极化性: 37.855907 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.88
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6