6-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide

• ChemBase编号: 406141
• 分子式: C12H17ClN4O2S2
• 平均质量: 348.87198
• 单一同位素质量: 348.04814548
• SMILES: c1(n2c(nc1Cl)scc2)S(=O)(=O)NCC1CN(CC1)CC
• Canonical SMILES: CCN1CCC(C1)CNS(=O)(=O)c1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C12H17ClN4O2S2/c1-2-16-4-3-9(8-16)7-14-21(18,19)11-10(13)15-12-17(11)5-6-20-12/h5-6,9,14H,2-4,7-8H2,1H3
• InChIKey: IDONFGOBPQUVDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide
• IUPAC传统名: 6-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide
• 别名: 6-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.827162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7981052
• LogD (pH = 7.4): -0.051620845
• Log P: 0.47559354
• 摩尔折射率: 96.0043 cm^3
• 极化性: 33.06322 Å^3
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.11
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 4