2-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1H-imidazol-2-yl}-1-ethyl-1H-1,3-benzodiazole

• ChemBase编号: 598598
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(c2n(C(Cn3nc(cc3C)C)C)ccn2)nc2c(n1CC)cccc2
• Canonical SMILES: CCn1c2ccccc2nc1c1nccn1C(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C20H24N6/c1-5-24-18-9-7-6-8-17(18)22-20(24)19-21-10-11-25(19)16(4)13-26-15(3)12-14(2)23-26/h6-12,16H,5,13H2,1-4H3
• InChIKey: NYAJFLORHIAJIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1H-imidazol-2-yl}-1-ethyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]imidazol-2-yl}-1-ethyl-1,3-benzodiazole
• 别名: 2-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-1H-imidazol-2-yl}-1-ethyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.258219
• LogD (pH = 7.4): 3.3236892
• Log P: 3.3245966
• 摩尔折射率: 134.6847 cm^3
• 极化性: 39.959736 Å^3
• 极化表面积: 53.46 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: 3
• 质子供体: 0
• Log P: 4.4
• LOG S: -5.5
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 5