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

• ChemBase编号: 567238
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: c1(c2n(c3cc(C4=NCCN4)ccc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: C1CN=C(N1)c1cccc(c1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H19N7/c1-2-13(17-20-4-5-21-17)10-14(3-1)24-8-7-22-18(24)16-11-15-12-19-6-9-25(15)23-16/h1-3,7-8,10-11,19H,4-6,9,12H2,(H,20,21)
• InChIKey: RCMOGZWWIMJYSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.600912
• LogD (pH = 7.4): -1.4193043
• Log P: 1.1319449
• 摩尔折射率: 127.7558 cm^3
• 极化性: 37.390205 Å^3
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.65
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 3