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

• ChemBase编号: 521723
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c12n(nc(c1)CNC(=O)c1nc(c[nH]1)C)CCN(C2)C1CCCCC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C18H26N6O/c1-13-10-19-17(21-13)18(25)20-11-14-9-16-12-23(7-8-24(16)22-14)15-5-3-2-4-6-15/h9-10,15H,2-8,11-12H2,1H3,(H,19,21)(H,20,25)
• InChIKey: UQLPZKWAOZZKRH-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-methyl-1H-imidazole-2-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4-methyl-1H-imidazole-2-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-4-methyl-1H-imidazole-2-carboxamide

理论计算性质

JChem

• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.273552
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0346594
• LogD (pH = 7.4): 0.67611396
• Log P: 1.1609558
• 摩尔折射率: 107.5158 cm^3
• 极化性: 36.56557 Å^3

Provided by Chembridge

• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.71