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

• ChemBase编号: 324556
• 分子式: C12H15ClN4OS2
• 平均质量: 330.8567
• 单一同位素质量: 330.0375808
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C12H15ClN4OS2/c1-7-10(13)11(16-17(7)2)12(18)14-4-8-5-20-9(15-8)6-19-3/h5H,4,6H2,1-3H3,(H,14,18)
• InChIKey: XMGOAMMVHBYOFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.287972
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8662044
• LogD (pH = 7.4): 1.8662052
• Log P: 1.8662558
• 摩尔折射率: 94.7387 cm^3
• 极化性: 31.48324 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 1.21
• LOG S: -2.65
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5