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

• ChemBase编号: 541056
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(n(c2cc(CO)ccc2)ccn1)c1cc(c(cc1C)C)Cn1ncnc1
• Canonical SMILES: OCc1cccc(c1)n1ccnc1c1cc(Cn2cncn2)c(cc1C)C
• InChI: InChI=1S/C21H21N5O/c1-15-8-16(2)20(10-18(15)11-25-14-22-13-24-25)21-23-6-7-26(21)19-5-3-4-17(9-19)12-27/h3-10,13-14,27H,11-12H2,1-2H3
• InChIKey: VSRGJKWLIMRMEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}phenyl)methanol
• IUPAC传统名: (3-{2-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]imidazol-1-yl}phenyl)methanol
• 别名: (3-{2-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.050177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.039613
• LogD (pH = 7.4): 3.474899
• Log P: 3.4864872
• 摩尔折射率: 138.6964 cm^3
• 极化性: 40.954517 Å^3
• 极化表面积: 68.76 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: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.42
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 5