N-[(5-methylpyrazin-2-yl)methyl]-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 607182
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: CC(N1CCn2c(C1)cc(n2)C(=O)NCc1cnc(cn1)C)C
• InChI: InChI=1S/C16H22N6O/c1-11(2)21-4-5-22-14(10-21)6-15(20-22)16(23)19-9-13-8-17-12(3)7-18-13/h6-8,11H,4-5,9-10H2,1-3H3,(H,19,23)
• InChIKey: YFASJMUASQYOAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-isopropyl-N-[(5-methylpyrazin-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-isopropyl-N-[(5-methylpyrazin-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.863355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0722772
• LogD (pH = 7.4): -0.20985648
• Log P: -0.1735012
• 摩尔折射率: 98.5512 cm^3
• 极化性: 33.16414 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.0
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4