N-[1-(3-hydroxyadamantan-1-yl)ethyl]-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 419321
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)NC(C12CC3(CC(C2)CC(C1)C3)O)C
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)NC(C12CC3CC(C1)CC(C2)(C3)O)C
• InChI: InChI=1S/C20H30N4O2/c1-13(19-7-14-5-15(8-19)10-20(26,9-14)12-19)21-18(25)17-6-16-11-23(2)3-4-24(16)22-17/h6,13-15,26H,3-5,7-12H2,1-2H3,(H,21,25)
• InChIKey: DCNPRPZMLUGQTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-hydroxyadamantan-1-yl)ethyl]-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[1-(3-hydroxyadamantan-1-yl)ethyl]-5-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[1-(3-hydroxy-1-adamantyl)ethyl]-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.062746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.59008574
• LogD (pH = 7.4): 1.0671785
• Log P: 1.0784029
• 摩尔折射率: 111.3011 cm^3
• 极化性: 38.604187 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.56
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3