5-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}-2-(3-methylphenyl)pyrimidine

• ChemBase编号: 789962
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: c1(nnn(c1)Cc1n(cnc1)CC)c1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: CCn1cncc1Cn1nnc(c1)c1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C19H19N7/c1-3-25-13-20-10-17(25)11-26-12-18(23-24-26)16-8-21-19(22-9-16)15-6-4-5-14(2)7-15/h4-10,12-13H,3,11H2,1-2H3
• InChIKey: ABFDMUXHRONUJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}-2-(3-methylphenyl)pyrimidine
• IUPAC传统名: 5-{1-[(3-ethylimidazol-4-yl)methyl]-1,2,3-triazol-4-yl}-2-(3-methylphenyl)pyrimidine
• 别名: 5-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}-2-(3-methylphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1466405
• LogD (pH = 7.4): 2.7180057
• Log P: 2.7823546
• 摩尔折射率: 122.2894 cm^3
• 极化性: 39.257862 Å^3
• 极化表面积: 74.31 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: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.26
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5