N-(3-hydroxy-3-phenylpropyl)-N,5-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 566143
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C18H24N4O2/c1-20-10-11-22-15(13-20)12-16(19-22)18(24)21(2)9-8-17(23)14-6-4-3-5-7-14/h3-7,12,17,23H,8-11,13H2,1-2H3
• InChIKey: NSUFKBFCCOZQSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.442644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4411142
• LogD (pH = 7.4): 0.91771454
• Log P: 0.9289195
• 摩尔折射率: 105.3529 cm^3
• 极化性: 35.636703 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.12
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5