N-{3-[(4-methylphenyl)sulfanyl]propyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 328027
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCCCSc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)SCCCNC(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C17H18N4OS/c1-13-4-6-14(7-5-13)23-11-3-9-19-17(22)15-12-16-18-8-2-10-21(16)20-15/h2,4-8,10,12H,3,9,11H2,1H3,(H,19,22)
• InChIKey: JPDZHJADTALEFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.92294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.01268
• LogD (pH = 7.4): 3.0126803
• Log P: 3.0126805
• 摩尔折射率: 104.1804 cm^3
• 极化性: 35.154987 Å^3
• 极化表面积: 59.29 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: 2.23
• LOG S: -3.48
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 6