2,7-dimethyl-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 657731
• 分子式: C15H18N6OS
• 平均质量: 330.40802
• 单一同位素质量: 330.12628023
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCc1c(nns1)C(C)C)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C15H18N6OS/c1-8(2)14-12(23-20-18-14)7-16-15(22)11-6-10(4)21-13(17-11)5-9(3)19-21/h5-6,8H,7H2,1-4H3,(H,16,22)
• InChIKey: SUVSJJRBZJYCSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dimethyl-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.863521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2644224
• LogD (pH = 7.4): 2.2646108
• Log P: 2.2646132
• 摩尔折射率: 99.6055 cm^3
• 极化性: 32.63372 Å^3
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.56
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 4