N-methyl-4-{1-[2-(pyrrolidin-1-yl)ethyl]-1H-imidazol-2-yl}benzene-1-sulfonamide

• ChemBase编号: 636705
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: S(=O)(=O)(c1ccc(c2n(ccn2)CCN2CCCC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)c1nccn1CCN1CCCC1
• InChI: InChI=1S/C16H22N4O2S/c1-17-23(21,22)15-6-4-14(5-7-15)16-18-8-11-20(16)13-12-19-9-2-3-10-19/h4-8,11,17H,2-3,9-10,12-13H2,1H3
• InChIKey: AUNJHGHDYGWQDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{1-[2-(pyrrolidin-1-yl)ethyl]-1H-imidazol-2-yl}benzene-1-sulfonamide
• IUPAC传统名: N-methyl-4-{1-[2-(pyrrolidin-1-yl)ethyl]imidazol-2-yl}benzenesulfonamide
• 别名: N-methyl-4-[1-(2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.134058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3242772
• LogD (pH = 7.4): -0.6037394
• Log P: 1.0366576
• 摩尔折射率: 101.6258 cm^3
• 极化性: 36.287712 Å^3
• 极化表面积: 67.23 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: 1.56
• LOG S: -1.96
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5