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

• ChemBase编号: 864244
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c12n(nc(c1)CNC(=O)c1sc(nc1)C)CCN(C2)C1CCCCC1
• Canonical SMILES: Cc1ncc(s1)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C18H25N5OS/c1-13-19-11-17(25-13)18(24)20-10-14-9-16-12-22(7-8-23(16)21-14)15-5-3-2-4-6-15/h9,11,15H,2-8,10,12H2,1H3,(H,20,24)
• InChIKey: VDWCFPAJXTZWSK-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)-2-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-methyl-1,3-thiazole-5-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.948277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5090526
• LogD (pH = 7.4): 1.2000437
• Log P: 1.6848077
• 摩尔折射率: 109.9255 cm^3
• 极化性: 37.54186 Å^3
• 极化表面积: 63.05 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.02
• 极化表面积: 63.05 Å^2