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

• ChemBase编号: 761570
• 分子式: C21H20N8
• 平均质量: 384.4371
• 单一同位素质量: 384.18109268
• SMILES: c12nc([nH]c1cnn2Cc1ccncc1)c1cc(c(cc1C)C)Cn1ncnc1
• Canonical SMILES: Cc1cc(C)c(cc1c1[nH]c2c(n1)n(nc2)Cc1ccncc1)Cn1cncn1
• InChI: InChI=1S/C21H20N8/c1-14-7-15(2)18(8-17(14)11-28-13-23-12-25-28)20-26-19-9-24-29(21(19)27-20)10-16-3-5-22-6-4-16/h3-9,12-13H,10-11H2,1-2H3,(H,26,27)
• InChIKey: WRCQVKHQVZTSPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.350377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5371964
• LogD (pH = 7.4): 2.715471
• Log P: 2.7226043
• 摩尔折射率: 144.4038 cm^3
• 极化性: 42.312084 Å^3

Provided by Chembridge

• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.1