5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 378059
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(nn2c(c1)CN(Cc1c([nH]nc1C)C)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1cc2n(n1)CCN(C2)Cc1c(C)n[nH]c1C)NCc1ccccn1
• InChI: InChI=1S/C19H23N7O/c1-13-17(14(2)23-22-13)12-25-7-8-26-16(11-25)9-18(24-26)19(27)21-10-15-5-3-4-6-20-15/h3-6,9H,7-8,10-12H2,1-2H3,(H,21,27)(H,22,23)
• InChIKey: JKBRTNKUXODVAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-4-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: 13.872581
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.15255462
• LogD (pH = 7.4): 0.49264276
• Log P: 0.4990067
• 摩尔折射率: 114.9904 cm^3
• 极化性: 38.53152 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: -0.74
• LOG S: -1.24
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5