1-cyclohexyl-5-[(2S)-1-methanesulfonylpyrrolidin-2-yl]-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 507008
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: c1(n(nc(n1)C)C1CCCCC1)[C@H]1N(S(=O)(=O)C)CCC1
• Canonical SMILES: Cc1nc(n(n1)C1CCCCC1)[C@@H]1CCCN1S(=O)(=O)C
• InChI: InChI=1S/C14H24N4O2S/c1-11-15-14(13-9-6-10-17(13)21(2,19)20)18(16-11)12-7-4-3-5-8-12/h12-13H,3-10H2,1-2H3/t13-/m0/s1
• InChIKey: OANAXWPIGPOORH-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-5-[(2S)-1-methanesulfonylpyrrolidin-2-yl]-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-5-[(2S)-1-methanesulfonylpyrrolidin-2-yl]-3-methyl-1,2,4-triazole
• 别名: 1-cyclohexyl-3-methyl-5-[(2S)-1-(methylsulfonyl)pyrrolidin-2-yl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4716122
• LogD (pH = 7.4): 1.4716413
• Log P: 1.4716417
• 摩尔折射率: 92.8023 cm^3
• 极化性: 32.091705 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.61
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 2