5-[(2S)-1-cyclohexanecarbonylpyrrolidin-2-yl]-1-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 462788
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(n(nc(n1)C)CCc1[nH]cnc1)[C@H]1N(C(=O)C2CCCCC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1nc(nn1CCc1cnc[nH]1)C)C1CCCCC1
• InChI: InChI=1S/C19H28N6O/c1-14-22-18(25(23-14)11-9-16-12-20-13-21-16)17-8-5-10-24(17)19(26)15-6-3-2-4-7-15/h12-13,15,17H,2-11H2,1H3,(H,20,21)/t17-/m0/s1
• InChIKey: GBFLZYXXJOAOCS-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2S)-1-cyclohexanecarbonylpyrrolidin-2-yl]-1-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 5-[(2S)-1-cyclohexanecarbonylpyrrolidin-2-yl]-1-[2-(3H-imidazol-4-yl)ethyl]-3-methyl-1,2,4-triazole
• 别名: 5-[(2S)-1-(cyclohexylcarbonyl)pyrrolidin-2-yl]-1-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 13.433135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90795565
• LogD (pH = 7.4): 1.4333824
• Log P: 1.6110342
• 摩尔折射率: 111.6996 cm^3
• 极化性: 37.972668 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 1.03
• LOG S: -2.68
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5