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

• ChemBase编号: 522034
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(nn2c(c1)CN(c1c(C#N)ccc(n1)C)CC2)C(=O)NCCN(C)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCn2c(C1)cc(n2)C(=O)NCCN(C)C)C
• InChI: InChI=1S/C18H23N7O/c1-13-4-5-14(11-19)17(21-13)24-8-9-25-15(12-24)10-16(22-25)18(26)20-6-7-23(2)3/h4-5,10H,6-9,12H2,1-3H3,(H,20,26)
• InChIKey: BRZSFHZTHLGKFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.044563
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0666778
• LogD (pH = 7.4): -0.31405717
• Log P: 0.8251617
• 摩尔折射率: 112.003 cm^3
• 极化性: 37.038067 Å^3
• 极化表面积: 90.08 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: 1
• Log P: 1.1
• LOG S: -2.98
• 极化表面积: 90.08 Å^2
• 可自由旋转的化学键: 5