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

• ChemBase编号: 672168
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n12nc(cc1CNCC2)CCC(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• Canonical SMILES: CCN(C(=O)CCc1nn2c(c1)CNCC2)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C21H28N6O/c1-3-26(10-8-20-23-18-6-4-15(2)12-19(18)24-20)21(28)7-5-16-13-17-14-22-9-11-27(17)25-16/h4,6,12-13,22H,3,5,7-11,14H2,1-2H3,(H,23,24)
• InChIKey: AOYZRRQOAZXYGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.075936
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0566299
• LogD (pH = 7.4): 1.0470344
• Log P: 1.4957131
• 摩尔折射率: 120.5576 cm^3
• 极化性: 43.148186 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.96
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 7