5-methyl-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 739773
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)NC(c1c(n2nccc2)cccc1)C
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)NC(c1ccccc1n1cccn1)C
• InChI: InChI=1S/C19H22N6O/c1-14(16-6-3-4-7-18(16)25-9-5-8-20-25)21-19(26)17-12-15-13-23(2)10-11-24(15)22-17/h3-9,12,14H,10-11,13H2,1-2H3,(H,21,26)
• InChIKey: LUTMUQJYNXKYNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-{1-[2-(pyrazol-1-yl)phenyl]ethyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-methyl-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.118162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2896988
• LogD (pH = 7.4): 1.7667893
• Log P: 1.7780122
• 摩尔折射率: 112.4088 cm^3
• 极化性: 38.40882 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.21
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4