3-({2-[2-(furan-2-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}methyl)-1,5-dimethyl-1H-indazole

• ChemBase编号: 677597
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: c1(nn(c2c1cc(cc2)C)C)Cn1c(c2cnc(nc2)c2occc2)ncc1
• Canonical SMILES: Cc1ccc2c(c1)c(Cn1ccnc1c1cnc(nc1)c1ccco1)nn2C
• InChI: InChI=1S/C21H18N6O/c1-14-5-6-18-16(10-14)17(25-26(18)2)13-27-8-7-22-21(27)15-11-23-20(24-12-15)19-4-3-9-28-19/h3-12H,13H2,1-2H3
• InChIKey: KDEPHMZJEQRNGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[2-(furan-2-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}methyl)-1,5-dimethyl-1H-indazole
• IUPAC传统名: 3-({2-[2-(furan-2-yl)pyrimidin-5-yl]imidazol-1-yl}methyl)-1,5-dimethylindazole
• 别名: 3-({2-[2-(2-furyl)pyrimidin-5-yl]-1H-imidazol-1-yl}methyl)-1,5-dimethyl-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.050402
• LogD (pH = 7.4): 3.3998578
• Log P: 3.4074442
• 摩尔折射率: 137.8401 cm^3
• 极化性: 41.991535 Å^3
• 极化表面积: 74.56 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: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.9
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 4