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

• ChemBase编号: 649852
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(nn2c(c1)CN(CC2)CCC(C)C)C(=O)NCc1ncccc1
• Canonical SMILES: CC(CCN1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C18H25N5O/c1-14(2)6-8-22-9-10-23-16(13-22)11-17(21-23)18(24)20-12-15-5-3-4-7-19-15/h3-5,7,11,14H,6,8-10,12-13H2,1-2H3,(H,20,24)
• InChIKey: CQYOHHFSVHXWAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.6613419
• Log P: 1.7503362
• 摩尔折射率: 105.3714 cm^3
• 极化性: 35.959686 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.902687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45562142

Provided by Chembridge

• Log P: 0.72
• LOG S: -0.9
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1