1-(adamantan-1-yl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}urea

• ChemBase编号: 665242
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n12nc(cc1CNCC2)CNC(=O)NC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(NC12CC3CC(C2)CC(C1)C3)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H27N5O/c24-17(20-10-15-6-16-11-19-1-2-23(16)22-15)21-18-7-12-3-13(8-18)5-14(4-12)9-18/h6,12-14,19H,1-5,7-11H2,(H2,20,21,24)
• InChIKey: MFLMGYLIAFAZRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(adamantan-1-yl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}urea
• IUPAC传统名: 1-(adamantan-1-yl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}urea
• 别名: N-1-adamantyl-N'-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 14.744958
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.379328
• LogD (pH = 7.4): 0.28898212
• Log P: 0.7155548
• 摩尔折射率: 102.7031 cm^3
• 极化性: 35.637047 Å^3
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.74
• LOG S: -2.23
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 3