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

• ChemBase编号: 525228
• 分子式: C20H29N5OS
• 平均质量: 387.54216
• 单一同位素质量: 387.20928157
• SMILES: c12n(nc(c1)CNC(=O)Cc1sc(nc1C)C)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C20H29N5OS/c1-14-19(27-15(2)22-14)11-20(26)21-12-16-10-18-13-24(8-9-25(18)23-16)17-6-4-3-5-7-17/h10,17H,3-9,11-13H2,1-2H3,(H,21,26)
• InChIKey: WENRJKKIUIFFRT-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-(dimethyl-1,3-thiazol-5-yl)acetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(dimethyl-1,3-thiazol-5-yl)acetamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.9009285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39927325
• LogD (pH = 7.4): 1.3115559
• Log P: 1.7963432
• 摩尔折射率: 118.5684 cm^3
• 极化性: 41.325447 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.13
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5