3-(2-{1,3-dimethyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1H-pyrrol-1-yl)pyridine

• ChemBase编号: 745782
• 分子式: C15H14N6
• 平均质量: 278.31186
• 单一同位素质量: 278.12799448
• SMILES: c12c([nH]c(n1)c1n(ccc1)c1cnccc1)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1[nH]c(n2)c1cccn1c1cccnc1)C
• InChI: InChI=1S/C15H14N6/c1-10-13-15(20(2)19-10)18-14(17-13)12-6-4-8-21(12)11-5-3-7-16-9-11/h3-9H,1-2H3,(H,17,18)
• InChIKey: WLESMSWEEACHHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{1,3-dimethyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1H-pyrrol-1-yl)pyridine
• IUPAC传统名: 3-(2-{1,3-dimethyl-4H-pyrazolo[3,4-d]imidazol-5-yl}pyrrol-1-yl)pyridine
• 别名: 1,3-dimethyl-5-(1-pyridin-3-yl-1H-pyrrol-2-yl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Log P: 1.5183647
• 摩尔折射率: 111.2401 cm^3
• 极化性: 31.672724 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 8.836283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3226631
• LogD (pH = 7.4): 1.5015005

Provided by Chembridge

• Log P: 2.74
• LOG S: -3.57
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1