3-chloro-6-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 316350
• 分子式: C14H14ClN5OS2
• 平均质量: 367.87686
• 单一同位素质量: 367.03282977
• SMILES: c12n(nc(c1Cl)C(=O)NCc1nc(sc1)CSC)cc(cn2)C
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1nn2c(c1Cl)ncc(c2)C
• InChI: InChI=1S/C14H14ClN5OS2/c1-8-3-16-13-11(15)12(19-20(13)5-8)14(21)17-4-9-6-23-10(18-9)7-22-2/h3,5-6H,4,7H2,1-2H3,(H,17,21)
• InChIKey: ZUUJXQWLQSSHOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 3-chloro-6-methyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 3-chloro-6-methyl-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.001494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4319315
• LogD (pH = 7.4): 2.4318855
• Log P: 2.4319825
• 摩尔折射率: 103.4424 cm^3
• 极化性: 34.996372 Å^3
• 极化表面积: 72.18 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: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.61
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5