1-[3-(1H-imidazol-1-yl)propyl]-4-(4-methoxy-2,3-dimethylphenyl)-1H-1,2,3-triazole

• ChemBase编号: 779026
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(nnn(c1)CCCn1cncc1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nnn(c1)CCCn1cncc1
• InChI: InChI=1S/C17H21N5O/c1-13-14(2)17(23-3)6-5-15(13)16-11-22(20-19-16)9-4-8-21-10-7-18-12-21/h5-7,10-12H,4,8-9H2,1-3H3
• InChIKey: HAVUQVHSELWBHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-imidazol-1-yl)propyl]-4-(4-methoxy-2,3-dimethylphenyl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[3-(imidazol-1-yl)propyl]-4-(4-methoxy-2,3-dimethylphenyl)-1,2,3-triazole
• 别名: 1-[3-(1H-imidazol-1-yl)propyl]-4-(4-methoxy-2,3-dimethylphenyl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3565366
• LogD (pH = 7.4): 2.8207102
• Log P: 2.889364
• 摩尔折射率: 101.4341 cm^3
• 极化性: 35.030926 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.35
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 6