N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide

• ChemBase编号: 426647
• 分子式: C18H27N7OS
• 平均质量: 389.51828
• 单一同位素质量: 389.19977952
• SMILES: c12n(nc(c1)CNC(=O)CSc1n(cnn1)C)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(CSc1nncn1C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C18H27N7OS/c1-23-13-20-21-18(23)27-12-17(26)19-10-14-9-16-11-24(7-8-25(16)22-14)15-5-3-2-4-6-15/h9,13,15H,2-8,10-12H2,1H3,(H,19,26)
• InChIKey: PIQPWOJRMLYODU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 13.496571
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4570612
• LogD (pH = 7.4): 0.25203338
• Log P: 0.73679876
• 摩尔折射率: 119.7682 cm^3
• 极化性: 40.817154 Å^3
• 极化表面积: 80.87 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: 0.77
• LOG S: -2.7
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6