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

• ChemBase编号: 436529
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: c1(nnn(c1)CCCc1nc2c([nH]1)ccc(c2C)C)c1n(ccn1)C
• Canonical SMILES: Cc1ccc2c(c1C)nc([nH]2)CCCn1nnc(c1)c1nccn1C
• InChI: InChI=1S/C18H21N7/c1-12-6-7-14-17(13(12)2)21-16(20-14)5-4-9-25-11-15(22-23-25)18-19-8-10-24(18)3/h6-8,10-11H,4-5,9H2,1-3H3,(H,20,21)
• InChIKey: WFKAYMFCEWEQOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.288421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9791222
• LogD (pH = 7.4): 3.0602884
• Log P: 3.172471
• 摩尔折射率: 118.2864 cm^3
• 极化性: 37.92513 Å^3
• 极化表面积: 77.21 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: 1.65
• LOG S: -3.06
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5