N-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]pyridine-4-carboxamide

• ChemBase编号: 548077
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCNC(=O)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)NCCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H19N7O/c25-17(13-1-3-18-4-2-13)21-7-9-23-8-6-20-16(23)15-11-14-12-19-5-10-24(14)22-15/h1-4,6,8,11,19H,5,7,9-10,12H2,(H,21,25)
• InChIKey: PVDXRTIEDMDRMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)ethyl]pyridine-4-carboxamide
• 别名: N-{2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]ethyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.152756
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.501249
• LogD (pH = 7.4): -0.6861829
• Log P: -0.11787769
• 摩尔折射率: 114.6062 cm^3
• 极化性: 35.68526 Å^3
• 极化表面积: 89.66 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: -1.92
• LOG S: -1.33
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5