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

• ChemBase编号: 383039
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)NCc1c(nc(cc1C)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)c1nn2c(c1)CN(CC2)C)C
• InChI: InChI=1S/C17H23N5O2/c1-11-7-12(2)19-17(24-4)14(11)9-18-16(23)15-8-13-10-21(3)5-6-22(13)20-15/h7-8H,5-6,9-10H2,1-4H3,(H,18,23)
• InChIKey: KZBJDOUTYGZQGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.504167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6246923
• LogD (pH = 7.4): 1.1279554
• Log P: 1.139524
• 摩尔折射率: 103.8808 cm^3
• 极化性: 34.66262 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.98
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4