N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 480719
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c12n(nc(c1)CNC(=O)c1c[nH]c(=O)cc1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H25N5O2/c25-18-7-6-14(11-20-18)19(26)21-12-15-10-17-13-23(8-9-24(17)22-15)16-4-2-1-3-5-16/h6-7,10-11,16H,1-5,8-9,12-13H2,(H,20,25)(H,21,26)
• InChIKey: CEBHCZYJVLQZKH-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)-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.588569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.602114
• LogD (pH = 7.4): 0.106613025
• Log P: 0.5915978
• 摩尔折射率: 111.2226 cm^3
• 极化性: 37.80243 Å^3
• 极化表面积: 79.26 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: -0.27
• LOG S: -2.87
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4