3-[(3,4-dimethylphenyl)[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl]pyridine

• ChemBase编号: 713216
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(nnn(c1)C(c1cc(c(cc1)C)C)c1cnccc1)c1n(ccn1)C
• Canonical SMILES: Cc1cc(ccc1C)C(n1nnc(c1)c1nccn1C)c1cccnc1
• InChI: InChI=1S/C20H20N6/c1-14-6-7-16(11-15(14)2)19(17-5-4-8-21-12-17)26-13-18(23-24-26)20-22-9-10-25(20)3/h4-13,19H,1-3H3
• InChIKey: DJIVSTQRUUIWRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6897168
• LogD (pH = 7.4): 3.8516076
• Log P: 3.8539402
• 摩尔折射率: 122.7204 cm^3
• 极化性: 38.695053 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -1.97
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4