4,5-dimethyl-2-{2-[4-(pyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1H-1,3-benzodiazole

• ChemBase编号: 629021
• 分子式: C17H17N7
• 平均质量: 319.36378
• 单一同位素质量: 319.15454358
• SMILES: c1(nnn(c1)CCc1nc2c([nH]1)ccc(c2C)C)c1cncnc1
• Canonical SMILES: Cc1ccc2c(c1C)nc([nH]2)CCn1nnc(c1)c1cncnc1
• InChI: InChI=1S/C17H17N7/c1-11-3-4-14-17(12(11)2)21-16(20-14)5-6-24-9-15(22-23-24)13-7-18-10-19-8-13/h3-4,7-10H,5-6H2,1-2H3,(H,20,21)
• InChIKey: GOMUMVPTDBBJAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.149575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4285253
• LogD (pH = 7.4): 2.3948815
• Log P: 2.4775486
• 摩尔折射率: 102.3788 cm^3
• 极化性: 36.41007 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.84
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4