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

• ChemBase编号: 324044
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: c1(n(ccn1)CCn1nnc(c1)C)C(c1ccccc1)C
• Canonical SMILES: Cc1nnn(c1)CCn1ccnc1C(c1ccccc1)C
• InChI: InChI=1S/C16H19N5/c1-13-12-21(19-18-13)11-10-20-9-8-17-16(20)14(2)15-6-4-3-5-7-15/h3-9,12,14H,10-11H2,1-2H3
• InChIKey: JACFCQOEAFHBFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.16
• LOG S: -3.1
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 93.5875 cm^3
• 极化性: 31.149544 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6767513
• LogD (pH = 7.4): 2.4762871
• Log P: 2.558918