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

• ChemBase编号: 613726
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c12nc(c3nc4c(n3CC)cccc4)[nH]c1cnn2C1CCN(CC1)C
• Canonical SMILES: CCn1c(nc2c1cccc2)c1[nH]c2c(n1)n(nc2)C1CCN(CC1)C
• InChI: InChI=1S/C19H23N7/c1-3-25-16-7-5-4-6-14(16)22-19(25)17-21-15-12-20-26(18(15)23-17)13-8-10-24(2)11-9-13/h4-7,12-13H,3,8-11H2,1-2H3,(H,21,23)
• InChIKey: ZNDQDGCHMWJQPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.881276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2025989
• LogD (pH = 7.4): 0.30959898
• Log P: 0.6877634
• 摩尔折射率: 133.1479 cm^3
• 极化性: 40.08804 Å^3
• 极化表面积: 67.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.09
• 极化表面积: 67.56 Å^2
• 可自由旋转的化学键: 3