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

• ChemBase编号: 469231
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c12n(nc(c1)CNC(=O)c1nnccc1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1cccnn1)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C18H24N6O/c25-18(17-7-4-8-20-21-17)19-12-14-11-16-13-23(9-10-24(16)22-14)15-5-2-1-3-6-15/h4,7-8,11,15H,1-3,5-6,9-10,12-13H2,(H,19,25)
• InChIKey: SIZYDOAVQPQZQG-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)pyridazine-3-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)pyridazine-3-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]pyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.395727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2348158
• LogD (pH = 7.4): 0.47415704
• Log P: 0.9589187
• 摩尔折射率: 107.8267 cm^3
• 极化性: 36.197495 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.09
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4