2-(adamantan-1-ylsulfanyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide

• ChemBase编号: 778406
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: n12nc(cc1CNCC2)CNC(=O)CSC12CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCC2)CSC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H28N4OS/c24-18(21-10-16-6-17-11-20-1-2-23(17)22-16)12-25-19-7-13-3-14(8-19)5-15(4-13)9-19/h6,13-15,20H,1-5,7-12H2,(H,21,24)
• InChIKey: SJIMUPUKOAZTLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-ylsulfanyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• IUPAC传统名: 2-(adamantan-1-ylsulfanyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• 别名: 2-(1-adamantylthio)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.943052
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9672724
• LogD (pH = 7.4): 0.70105505
• Log P: 1.1276649
• 摩尔折射率: 111.7575 cm^3
• 极化性: 39.40328 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.06
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5