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

• ChemBase编号: 616529
• 分子式: C13H18N4OS2
• 平均质量: 310.43822
• 单一同位素质量: 310.09220322
• SMILES: c1(n(ncc1)C(C)C)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1ccnn1C(C)C
• InChI: InChI=1S/C13H18N4OS2/c1-9(2)17-11(4-5-15-17)13(18)14-6-10-7-20-12(16-10)8-19-3/h4-5,7,9H,6,8H2,1-3H3,(H,14,18)
• InChIKey: CEBKHDACTARCFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.181288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3701202
• LogD (pH = 7.4): 1.3701826
• Log P: 1.3701835
• 摩尔折射率: 94.2011 cm^3
• 极化性: 31.417997 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 1.1
• LOG S: -2.4
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6