5-[(4-methyl-1H-imidazol-5-yl)methyl]-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 510910
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(nn2c(c1)CN(Cc1c(nc[nH]1)C)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1[nH]cnc1C)NCc1ccccn1
• InChI: InChI=1S/C18H21N7O/c1-13-17(22-12-21-13)11-24-6-7-25-15(10-24)8-16(23-25)18(26)20-9-14-4-2-3-5-19-14/h2-5,8,12H,6-7,9-11H2,1H3,(H,20,26)(H,21,22)
• InChIKey: BOHYZSVXAIKADJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.671301
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.010974
• LogD (pH = 7.4): -0.24992509
• Log P: -0.20320752
• 摩尔折射率: 108.9856 cm^3
• 极化性: 36.782764 Å^3
• 极化表面积: 91.73 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: 5
• 质子供体: 2
• Log P: -1.68
• LOG S: -0.34
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5