2-(4-{1-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-imidazol-2-yl}phenoxy)pyrimidine

• ChemBase编号: 653249
• 分子式: C18H17N7O
• 平均质量: 347.37388
• 单一同位素质量: 347.1494582
• SMILES: n1(c(ncc1)c1ccc(Oc2ncccn2)cc1)C(c1n(cnn1)C)C
• Canonical SMILES: Cn1cnnc1C(n1ccnc1c1ccc(cc1)Oc1ncccn1)C
• InChI: InChI=1S/C18H17N7O/c1-13(16-23-22-12-24(16)2)25-11-10-19-17(25)14-4-6-15(7-5-14)26-18-20-8-3-9-21-18/h3-13H,1-2H3
• InChIKey: PNSIUFXZFILQNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-imidazol-2-yl}phenoxy)pyrimidine
• IUPAC传统名: 2-(4-{1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl}phenoxy)pyrimidine
• 别名: 2-(4-{1-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-imidazol-2-yl}phenoxy)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2958586
• LogD (pH = 7.4): 1.8503689
• Log P: 1.8699431
• 摩尔折射率: 108.3634 cm^3
• 极化性: 36.845245 Å^3
• 极化表面积: 83.54 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: 6
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.69
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 5