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

• ChemBase编号: 738644
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c12n(nc(c1)CNC(=O)Cc1nc(sc1)C)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H27N5OS/c1-14-21-16(13-26-14)10-19(25)20-11-15-9-18-12-23(7-8-24(18)22-15)17-5-3-2-4-6-17/h9,13,17H,2-8,10-12H2,1H3,(H,20,25)
• InChIKey: WEZNLFJCGZMXIF-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-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.733987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27670988
• LogD (pH = 7.4): 1.4336032
• Log P: 1.918384
• 摩尔折射率: 113.8208 cm^3
• 极化性: 39.569405 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: 0.83
• LOG S: -2.63
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5