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

• ChemBase编号: 603216
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: n12nc(cc1CNCC2)CCC(=O)Nc1c(cc2[nH]c(=O)[nH]c2c1)N1CCCC1
• Canonical SMILES: O=C(Nc1cc2[nH]c(=O)[nH]c2cc1N1CCCC1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H25N7O2/c28-19(4-3-13-9-14-12-21-5-8-27(14)25-13)22-17-10-15-16(24-20(29)23-15)11-18(17)26-6-1-2-7-26/h9-11,21H,1-8,12H2,(H,22,28)(H2,23,24,29)
• InChIKey: UITZSJANKGUBSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.83791
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.328647
• LogD (pH = 7.4): 0.34594628
• Log P: 0.78447056
• 摩尔折射率: 125.7864 cm^3
• 极化性: 40.93163 Å^3
• 极化表面积: 103.32 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: 4
• Log P: 0.18
• LOG S: -3.55
• 极化表面积: 110.84 Å^2
• 可自由旋转的化学键: 5