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

• ChemBase编号: 857893
• 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)c1cn(nc1)C)CCN(C2)C1CCCCC1
• Canonical SMILES: Cn1ncc(c1)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C18H26N6O/c1-22-12-14(10-20-22)18(25)19-11-15-9-17-13-23(7-8-24(17)21-15)16-5-3-2-4-6-16/h9-10,12,16H,2-8,11,13H2,1H3,(H,19,25)
• InChIKey: PSEXOSRCTNBNRH-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-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-methylpyrazole-4-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2312765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9953762
• LogD (pH = 7.4): 0.7136087
• Log P: 1.1983708
• 摩尔折射率: 119.3957 cm^3
• 极化性: 36.54995 Å^3
• 极化表面积: 67.98 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: 1
• Log P: 0.9
• LOG S: -2.47
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4