1-ethyl-2-[1-(pyridin-4-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-1,3-benzodiazole

• ChemBase编号: 850037
• 分子式: C19H17N7
• 平均质量: 343.38518
• 单一同位素质量: 343.15454358
• SMILES: c12nc(c3nc4c(n3CC)cccc4)[nH]c1cnn2Cc1ccncc1
• Canonical SMILES: CCn1c(nc2c1cccc2)c1[nH]c2c(n1)n(nc2)Cc1ccncc1
• InChI: InChI=1S/C19H17N7/c1-2-25-16-6-4-3-5-14(16)23-19(25)17-22-15-11-21-26(18(15)24-17)12-13-7-9-20-10-8-13/h3-11H,2,12H2,1H3,(H,22,24)
• InChIKey: DPHZXRGEEYETOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-[1-(pyridin-4-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 1-ethyl-2-[1-(pyridin-4-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]-1,3-benzodiazole
• 别名: 1-ethyl-2-[1-(4-pyridinylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 7.9381332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3105123
• LogD (pH = 7.4): 2.376195
• Log P: 2.474235
• 摩尔折射率: 130.1525 cm^3
• 极化性: 38.77382 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.08
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 4