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

• ChemBase编号: 399314
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c12n(nc(c1)CNC(=O)C(n1cncc1)C)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(C(n1cncc1)C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H28N6O/c1-15(24-8-7-20-14-24)19(26)21-12-16-11-18-13-23(9-10-25(18)22-16)17-5-3-2-4-6-17/h7-8,11,14-15,17H,2-6,9-10,12-13H2,1H3,(H,21,26)
• InChIKey: XGNCBWIDKVPWLF-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-(1H-imidazol-1-yl)propanamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(imidazol-1-yl)propanamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-(1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.353886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4490484
• LogD (pH = 7.4): 0.723871
• Log P: 1.2648814
• 摩尔折射率: 111.6661 cm^3
• 极化性: 38.680367 Å^3
• 极化表面积: 67.98 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: 0.77
• LOG S: -2.46
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5