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

• ChemBase编号: 748387
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(c2n(C3Cc4c(OC3)cccc4)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: c1ccc2c(c1)CC(CO2)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H19N5O/c1-2-4-17-13(3-1)9-15(12-24-17)22-7-6-20-18(22)16-10-14-11-19-5-8-23(14)21-16/h1-4,6-7,10,15,19H,5,8-9,11-12H2
• InChIKey: PAHHMQKNPWYQHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-[1-(3,4-dihydro-2H-chromen-3-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): -0.4058895
• LogD (pH = 7.4): 1.3993524
• Log P: 1.9674627
• 摩尔折射率: 112.231 cm^3
• 极化性: 35.37343 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: 0.37
• LOG S: -0.85
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 2