N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 401320
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(nn2c(c1)CNCC2)C(=O)NCCc1n2c(nc1)cccc2
• Canonical SMILES: O=C(c1nn2c(c1)CNCC2)NCCc1cnc2n1cccc2
• InChI: InChI=1S/C16H18N6O/c23-16(14-9-13-10-17-6-8-22(13)20-14)18-5-4-12-11-19-15-3-1-2-7-21(12)15/h1-3,7,9,11,17H,4-6,8,10H2,(H,18,23)
• InChIKey: SOFVSCXJZHTBQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-(2-imidazo[1,2-a]pyridin-3-ylethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.058882
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7671814
• LogD (pH = 7.4): -0.59451413
• Log P: -0.34116486
• 摩尔折射率: 98.9549 cm^3
• 极化性: 32.46485 Å^3
• 极化表面积: 76.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.6
• 极化表面积: 76.25 Å^2
• 可自由旋转的化学键: 4