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

• ChemBase编号: 513409
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: c1(nnn(c1)CC1CN(CC(C)C)CC1)c1n(ccn1)C
• Canonical SMILES: CC(CN1CCC(C1)Cn1nnc(c1)c1nccn1C)C
• InChI: InChI=1S/C15H24N6/c1-12(2)8-20-6-4-13(9-20)10-21-11-14(17-18-21)15-16-5-7-19(15)3/h5,7,11-13H,4,6,8-10H2,1-3H3
• InChIKey: LXKKWUBHOZAMGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-imidazol-2-yl)-1-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-(1-methylimidazol-2-yl)-1-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1,2,3-triazole
• 别名: 1-[(1-isobutylpyrrolidin-3-yl)methyl]-4-(1-methyl-1H-imidazol-2-yl)-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): -1.6808299
• LogD (pH = 7.4): -0.9765915
• Log P: 1.8647548
• 摩尔折射率: 105.213 cm^3
• 极化性: 32.408337 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: 0.74
• LOG S: -0.93
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5