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

• ChemBase编号: 817610
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nn2c(c1)CN(C(=O)C(COC)(C)C)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: COCC(C(=O)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1)(C)C
• InChI: InChI=1S/C19H25N5O3/c1-19(2,13-27-3)18(26)23-8-9-24-15(12-23)10-16(22-24)17(25)21-11-14-6-4-5-7-20-14/h4-7,10H,8-9,11-13H2,1-3H3,(H,21,25)
• InChIKey: PXYKYSOVFPSFTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.90125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5102345
• LogD (pH = 7.4): 0.5279728
• Log P: 0.5282042
• 摩尔折射率: 111.4487 cm^3
• 极化性: 38.29792 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.99
• LOG S: -1.07
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6