N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 762967
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: n12c(=O)c(C(=O)N(C3CCCCC3)CCSCC)c[nH]c1cc(n2)C
• Canonical SMILES: CCSCCN(C(=O)c1c[nH]c2n(c1=O)nc(c2)C)C1CCCCC1
• InChI: InChI=1S/C18H26N4O2S/c1-3-25-10-9-21(14-7-5-4-6-8-14)17(23)15-12-19-16-11-13(2)20-22(16)18(15)24/h11-12,14,19H,3-10H2,1-2H3
• InChIKey: LKPBOMOZIACRBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-cyclohexyl-N-[2-(ethylthio)ethyl]-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.881656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.309257
• LogD (pH = 7.4): 2.3091228
• Log P: 2.309259
• 摩尔折射率: 102.0462 cm^3
• 极化性: 38.456142 Å^3
• 极化表面积: 67.23 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: 1.84
• LOG S: -3.41
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6