N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 770539
• 分子式: C17H18N4OS2
• 平均质量: 358.48102
• 单一同位素质量: 358.09220322
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCc1nc2c(s1)CCC2
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C17H18N4OS2/c1-10-5-6-15(23-10)12-9-13(21-20-12)17(22)18-8-7-16-19-11-3-2-4-14(11)24-16/h5-6,9H,2-4,7-8H2,1H3,(H,18,22)(H,20,21)
• InChIKey: ULISAXPVHTXLIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.994443
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4343815
• LogD (pH = 7.4): 3.4246666
• Log P: 3.4353178
• 摩尔折射率: 96.5513 cm^3
• 极化性: 37.054 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: 2.94
• LOG S: -4.32
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5