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

• ChemBase编号: 772300
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c1(nn2c(c1)CN(c1c(C#N)ccc(n1)C)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: N#Cc1ccc(nc1N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C20H19N7O/c1-14-5-6-15(11-21)19(24-14)26-8-9-27-17(13-26)10-18(25-27)20(28)23-12-16-4-2-3-7-22-16/h2-7,10H,8-9,12-13H2,1H3,(H,23,28)
• InChIKey: DXURKTICIJITAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 99.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.901379
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3727314
• LogD (pH = 7.4): 1.3945067
• Log P: 1.3947898
• 摩尔折射率: 115.9174 cm^3
• 极化性: 38.679253 Å^3

Provided by Chembridge

• 极化表面积: 99.73 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.88