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

• ChemBase编号: 520511
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(c2n(c3cc4c(OC(C4)C)cc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H19N5O/c1-12-8-13-9-14(2-3-17(13)24-12)22-6-5-20-18(22)16-10-15-11-19-4-7-23(15)21-16/h2-3,5-6,9-10,12,19H,4,7-8,11H2,1H3
• InChIKey: VCTQLJKIQHOPDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15193982
• LogD (pH = 7.4): 1.6135857
• Log P: 2.1805081
• 摩尔折射率: 122.9875 cm^3
• 极化性: 36.13372 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.01
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 2