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

• ChemBase编号: 782385
• 分子式: C18H19N5
• 平均质量: 305.37696
• 单一同位素质量: 305.16404563
• SMILES: c1(c2n(c3c4c(ccc3)CCC4)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: N1CCn2c(C1)cc(n2)c1nccn1c1cccc2c1CCC2
• InChI: InChI=1S/C18H19N5/c1-3-13-4-2-6-17(15(13)5-1)22-9-8-20-18(22)16-11-14-12-19-7-10-23(14)21-16/h2,4,6,8-9,11,19H,1,3,5,7,10,12H2
• InChIKey: UTJNYXOUVZJQTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-4-yl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-4-yl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-[1-(2,3-dihydro-1H-inden-4-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5571729
• LogD (pH = 7.4): 2.3224838
• Log P: 2.8894014
• 摩尔折射率: 121.6771 cm^3
• 极化性: 35.40234 Å^3
• 极化表面积: 47.67 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.5
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 2