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

• ChemBase编号: 327701
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c12n(nc(c1)CNC(=O)c1sc(cc1)C)CCN(C2)C1CCCCC1
• Canonical SMILES: Cc1ccc(s1)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H26N4OS/c1-14-7-8-18(25-14)19(24)20-12-15-11-17-13-22(9-10-23(17)21-15)16-5-3-2-4-6-16/h7-8,11,16H,2-6,9-10,12-13H2,1H3,(H,20,24)
• InChIKey: GRJDZDUAGIEZQV-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)-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-5-methylthiophene-2-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-5-methylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.376566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1355199
• LogD (pH = 7.4): 2.8444915
• Log P: 3.329253
• 摩尔折射率: 112.4385 cm^3
• 极化性: 38.39836 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.23
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4