2-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 316525
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c1(c(n(nc1C)CC)C)Cn1c(c2nc3c([nH]2)cccc3)ncc1
• Canonical SMILES: CCn1nc(c(c1C)Cn1ccnc1c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H20N6/c1-4-24-13(3)14(12(2)22-24)11-23-10-9-19-18(23)17-20-15-7-5-6-8-16(15)21-17/h5-10H,4,11H2,1-3H3,(H,20,21)
• InChIKey: ORXCBWMREZZCSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl}-1H-1,3-benzodiazole
• 别名: 2-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 10.149024
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5362947
• LogD (pH = 7.4): 2.6054437
• Log P: 2.6070979
• 摩尔折射率: 125.8928 cm^3
• 极化性: 36.350914 Å^3
• 极化表面积: 64.32 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: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.44
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4