N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 699273
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C21H28N6O/c1-21(2,3)19(15-26-13-11-22-16-26)23-20(28)18-14-27(25-24-18)12-7-10-17-8-5-4-6-9-17/h4-6,8-9,11,13-14,16,19H,7,10,12,15H2,1-3H3,(H,23,28)
• InChIKey: PUGHILRAMBUGBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.816444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9956505
• LogD (pH = 7.4): 3.4600072
• Log P: 3.5270977
• 摩尔折射率: 120.6431 cm^3
• 极化性: 41.524155 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.79
• LOG S: -5.26
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 9