N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 506853
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(n(ccn1)C)C(NC(=O)CCc1nn2c(c1)CNCC2)C(C)C
• Canonical SMILES: O=C(NC(c1nccn1C)C(C)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H26N6O/c1-12(2)16(17-19-7-8-22(17)3)20-15(24)5-4-13-10-14-11-18-6-9-23(14)21-13/h7-8,10,12,16,18H,4-6,9,11H2,1-3H3,(H,20,24)
• InChIKey: MYSQVYBZHWXMFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.999372
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1791801
• LogD (pH = 7.4): -0.013397213
• Log P: 0.44000232
• 摩尔折射率: 103.6022 cm^3
• 极化性: 35.64793 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.82
• LOG S: -2.22
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6