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

• ChemBase编号: 630081
• 分子式: C13H18N4OS2
• 平均质量: 310.43822
• 单一同位素质量: 310.09220322
• SMILES: c1([nH]nc(c1C)CC)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1[nH]nc(c1C)CC
• InChI: InChI=1S/C13H18N4OS2/c1-4-10-8(2)12(17-16-10)13(18)14-5-9-6-20-11(15-9)7-19-3/h6H,4-5,7H2,1-3H3,(H,14,18)(H,16,17)
• InChIKey: PFUKDRNVVWZSLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7939005
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8182851
• LogD (pH = 7.4): 1.8184327
• Log P: 1.8184519
• 摩尔折射率: 84.0773 cm^3
• 极化性: 31.344349 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: 1.5
• LOG S: -2.75
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6