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

• ChemBase编号: 661279
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(nnn(c1)CCN1CC(c2c(C)cccc2)CC1)c1n(ccn1)C
• Canonical SMILES: Cc1ccccc1C1CCN(C1)CCn1nnc(c1)c1nccn1C
• InChI: InChI=1S/C19H24N6/c1-15-5-3-4-6-17(15)16-7-9-24(13-16)11-12-25-14-18(21-22-25)19-20-8-10-23(19)2/h3-6,8,10,14,16H,7,9,11-13H2,1-2H3
• InChIKey: OKOVPCRQFHJBLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-imidazol-2-yl)-1-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-(1-methylimidazol-2-yl)-1-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1,2,3-triazole
• 别名: 4-(1-methyl-1H-imidazol-2-yl)-1-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-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): -0.4070719
• LogD (pH = 7.4): 1.0965251
• Log P: 2.9726968
• 摩尔折射率: 121.0674 cm^3
• 极化性: 38.17071 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -1.97
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5