2-{1-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]pyrrolidin-2-yl}pyridine

• ChemBase编号: 587518
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: S(=O)(=O)(c1nc(n(c1)C)C)N1C(c2ncccc2)CCC1
• Canonical SMILES: Cn1cc(nc1C)S(=O)(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C14H18N4O2S/c1-11-16-14(10-17(11)2)21(19,20)18-9-5-7-13(18)12-6-3-4-8-15-12/h3-4,6,8,10,13H,5,7,9H2,1-2H3
• InChIKey: YXEVOXDSJXNHBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]pyrrolidin-2-yl}pyridine
• IUPAC传统名: 2-[1-(1,2-dimethylimidazol-4-ylsulfonyl)pyrrolidin-2-yl]pyridine
• 别名: 2-{1-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-2-pyrrolidinyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0387682
• LogD (pH = 7.4): 1.0551713
• Log P: 1.0553833
• 摩尔折射率: 79.8348 cm^3
• 极化性: 31.318396 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: -0.42
• LOG S: 0.22
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 2