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

• ChemBase编号: 433994
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n12nc(cc1CNCC2)CCC(=O)Nc1cc(c2[nH]cnc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1cnc[nH]1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H20N6O/c25-18(5-4-15-9-16-10-19-6-7-24(16)23-15)22-14-3-1-2-13(8-14)17-11-20-12-21-17/h1-3,8-9,11-12,19H,4-7,10H2,(H,20,21)(H,22,25)
• InChIKey: HDXDOVIUYRPBQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.267113
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0704513
• LogD (pH = 7.4): 0.06280067
• Log P: 0.54722214
• 摩尔折射率: 107.8485 cm^3
• 极化性: 37.444122 Å^3
• 极化表面积: 87.63 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: 3
• Log P: 0.69
• LOG S: -2.24
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 5