5-(1,3-benzoxazol-2-yl)-N-[2-(dimethylamino)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 552566
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(nc2c(o1)cccc2)N1Cc2n(nc(c2)C(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C18H22N6O2/c1-22(2)8-7-19-17(25)15-11-13-12-23(9-10-24(13)21-15)18-20-14-5-3-4-6-16(14)26-18/h3-6,11H,7-10,12H2,1-2H3,(H,19,25)
• InChIKey: NQIBLOXATUDTHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,3-benzoxazol-2-yl)-N-[2-(dimethylamino)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(1,3-benzoxazol-2-yl)-N-[2-(dimethylamino)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-(1,3-benzoxazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.044358
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3959742
• LogD (pH = 7.4): 0.35261264
• Log P: 1.4917798
• 摩尔折射率: 109.6717 cm^3
• 极化性: 37.813805 Å^3
• 极化表面积: 79.43 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: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.21
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 5