N-benzyl({5H,6H,7H-cyclopenta[b]pyridin-7-yl}amino)sulfonamide

• ChemBase编号: 492541
• 分子式: C15H17N3O2S
• 平均质量: 303.37938
• 单一同位素质量: 303.1041478
• SMILES: S(=O)(=O)(NC1c2ncccc2CC1)NCc1ccccc1
• Canonical SMILES: O=S(=O)(NC1CCc2c1nccc2)NCc1ccccc1
• InChI: InChI=1S/C15H17N3O2S/c19-21(20,17-11-12-5-2-1-3-6-12)18-14-9-8-13-7-4-10-16-15(13)14/h1-7,10,14,17-18H,8-9,11H2
• InChIKey: CODCSBLOCCIOHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl({5H,6H,7H-cyclopenta[b]pyridin-7-yl}amino)sulfonamide
• IUPAC传统名: N-benzyl{5H,6H,7H-cyclopenta[b]pyridin-7-ylamino}sulfonamide
• 别名: N-benzyl-N'-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)sulfamide

理论计算性质

JChem

• Acid pKa: 10.020881
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4560184
• LogD (pH = 7.4): 1.4641608
• Log P: 1.4652073
• 摩尔折射率: 80.837 cm^3
• 极化性: 32.489395 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.38
• LOG S: -1.29
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 3