N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 427343
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c12n(nc(c1)CNC(=O)c1cc(=O)n(cc1)CC)CCN(C2)C1CCCCC1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H29N5O2/c1-2-24-9-8-16(12-20(24)27)21(28)22-14-17-13-19-15-25(10-11-26(19)23-17)18-6-4-3-5-7-18/h8-9,12-13,18H,2-7,10-11,14-15H2,1H3,(H,22,28)
• InChIKey: SHAVJTNPHZSNBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-ethyl-2-oxopyridine-4-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.169925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0216517
• LogD (pH = 7.4): 0.68732035
• Log P: 1.1720818
• 摩尔折射率: 120.8679 cm^3
• 极化性: 41.479 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.52
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 5