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

• ChemBase编号: 677456
• 分子式: C15H18N6OS2
• 平均质量: 362.47302
• 单一同位素质量: 362.09835123
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCCCSc1sc(nn1)C)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C15H18N6OS2/c1-9-7-13-17-12(8-10(2)21(13)20-9)14(22)16-5-4-6-23-15-19-18-11(3)24-15/h7-8H,4-6H2,1-3H3,(H,16,22)
• InChIKey: RSJOOPISWFBLHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.179192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4123585
• LogD (pH = 7.4): 1.4125489
• Log P: 1.4125514
• 摩尔折射率: 108.1256 cm^3
• 极化性: 35.70595 Å^3
• 极化表面积: 85.07 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: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.53
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 6