3-{1-[2-(diphenylmethyl)-1H-imidazol-1-yl]ethyl}-4-methyl-4H-1,2,4-triazole

• ChemBase编号: 595704
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: c1(n(C(c2n(cnn2)C)C)ccn1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Cn1cnnc1C(n1ccnc1C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C21H21N5/c1-16(20-24-23-15-25(20)2)26-14-13-22-21(26)19(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,19H,1-2H3
• InChIKey: NZUOWPBCQZVLKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4719949
• LogD (pH = 7.4): 3.1819797
• Log P: 3.223805
• 摩尔折射率: 104.2428 cm^3
• 极化性: 38.98763 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.39
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5