2-(methoxymethyl)-1-({2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}sulfonyl)pyrrolidine

• ChemBase编号: 582482
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(N1Cc2nc([nH]c2CC1)c1ccccc1)N1C(COC)CCC1
• Canonical SMILES: COCC1CCCN1S(=O)(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C18H24N4O3S/c1-25-13-15-8-5-10-22(15)26(23,24)21-11-9-16-17(12-21)20-18(19-16)14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3,(H,19,20)
• InChIKey: LQONWECMSYJXPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-1-({2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}sulfonyl)pyrrolidine
• IUPAC传统名: 2-(methoxymethyl)-1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylsulfonyl}pyrrolidine
• 别名: 5-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.72688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5377405
• LogD (pH = 7.4): 0.7615758
• Log P: 0.76542276
• 摩尔折射率: 110.1274 cm^3
• 极化性: 40.055153 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: -0.09
• LOG S: -3.18
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3