N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4-(dimethylamino)butanamide

• ChemBase编号: 707113
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c12n(nc(c1)CNC(=O)CCCN(C)C)CCN(C2)C1CCCCC1
• Canonical SMILES: CN(CCCC(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1)C
• InChI: InChI=1S/C19H33N5O/c1-22(2)10-6-9-19(25)20-14-16-13-18-15-23(11-12-24(18)21-16)17-7-4-3-5-8-17/h13,17H,3-12,14-15H2,1-2H3,(H,20,25)
• InChIKey: CQLIRQMTBCGETH-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)-4-(dimethylamino)butanamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4-(dimethylamino)butanamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-4-(dimethylamino)butanamide

理论计算性质

JChem

• Acid pKa: 15.598086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2734594
• LogD (pH = 7.4): -1.3789726
• Log P: 1.3335087
• 摩尔折射率: 112.7052 cm^3
• 极化性: 39.317833 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.33
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7