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

• ChemBase编号: 464145
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(nc(sc1)C)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: Cc1scc(n1)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C18H25N5OS/c1-13-20-17(12-25-13)18(24)19-10-14-9-16-11-22(7-8-23(16)21-14)15-5-3-2-4-6-15/h9,12,15H,2-8,10-11H2,1H3,(H,19,24)
• InChIKey: XTCUNYKIFGTTHR-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-4-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4600935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2555174
• LogD (pH = 7.4): 1.4534572
• Log P: 1.9382186
• 摩尔折射率: 109.7694 cm^3
• 极化性: 37.537045 Å^3
• 极化表面积: 63.05 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: 1.41
• LOG S: -3.02
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4