2-(1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}azetidin-3-yl)-1H-1,3-benzodiazole

• ChemBase编号: 514184
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C1)Cc1cc(Cn2ncnc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H22N6O/c1-28-20-7-6-15(8-16(20)12-27-14-22-13-23-27)9-26-10-17(11-26)21-24-18-4-2-3-5-19(18)25-21/h2-8,13-14,17H,9-12H2,1H3,(H,24,25)
• InChIKey: WJZKCSMXBRQFAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}azetidin-3-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}azetidin-3-yl)-1H-1,3-benzodiazole
• 别名: 2-{1-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]azetidin-3-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.1532345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.056519244
• LogD (pH = 7.4): 1.7870144
• Log P: 2.3244874
• 摩尔折射率: 119.3914 cm^3
• 极化性: 42.122158 Å^3
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.33
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 6