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

• ChemBase编号: 624507
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(c2n(c3cc4c(cc3C)OCO4)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: Cc1cc2OCOc2cc1n1ccnc1c1cc2n(n1)CCNC2
• InChI: InChI=1S/C17H17N5O2/c1-11-6-15-16(24-10-23-15)8-14(11)21-4-3-19-17(21)13-7-12-9-18-2-5-22(12)20-13/h3-4,6-8,18H,2,5,9-10H2,1H3
• InChIKey: AAPKDIWGAKYMDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-2H-1,3-benzodioxol-5-yl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-(6-methyl-2H-1,3-benzodioxol-5-yl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-[1-(6-methyl-1,3-benzodioxol-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3137999
• LogD (pH = 7.4): 1.4514543
• Log P: 2.0183709
• 摩尔折射率: 119.604 cm^3
• 极化性: 34.962677 Å^3
• 极化表面积: 66.13 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: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -1.95
• 极化表面积: 66.13 Å^2
• 可自由旋转的化学键: 2