1-({5-[1-(furan-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-2,4-dimethylphenyl}methyl)-1H-1,2,4-triazole

• ChemBase编号: 830818
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c12nc([nH]c1cnn2Cc1occc1)c1cc(c(cc1C)C)Cn1ncnc1
• Canonical SMILES: Cc1cc(C)c(cc1c1[nH]c2c(n1)n(nc2)Cc1ccco1)Cn1cncn1
• InChI: InChI=1S/C20H19N7O/c1-13-6-14(2)17(7-15(13)9-26-12-21-11-23-26)19-24-18-8-22-27(20(18)25-19)10-16-4-3-5-28-16/h3-8,11-12H,9-10H2,1-2H3,(H,24,25)
• InChIKey: WKQGNCIACYEPCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.346387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9698496
• LogD (pH = 7.4): 2.9958377
• Log P: 3.0005233
• 摩尔折射率: 138.9516 cm^3
• 极化性: 40.076813 Å^3
• 极化表面积: 90.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.89
• 极化表面积: 90.35 Å^2
• 可自由旋转的化学键: 5