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

• ChemBase编号: 498169
• 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)NCc1sc(nc1C)C(C)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCc1sc(nc1C)C(C)C
• InChI: InChI=1S/C17H20N4OS2/c1-9(2)17-19-11(4)15(24-17)8-18-16(22)13-7-12(20-21-13)14-6-5-10(3)23-14/h5-7,9H,8H2,1-4H3,(H,18,22)(H,20,21)
• InChIKey: SWKLLZHECCAUMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.988894
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7403746
• LogD (pH = 7.4): 3.7307055
• Log P: 3.7414942
• 摩尔折射率: 98.1471 cm^3
• 极化性: 37.774 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.33
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5