N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide

• ChemBase编号: 331551
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)NCC1CS(=O)(=O)CC1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H22N4O3S/c23-18(19-10-13-7-9-26(24,25)12-13)22-8-6-15-16(11-22)21-17(20-15)14-4-2-1-3-5-14/h1-5,13H,6-12H2,(H,19,23)(H,20,21)
• InChIKey: MWTFYCWUWQXUDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• IUPAC传统名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.739103
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.58705753
• LogD (pH = 7.4): -0.35575578
• Log P: -0.3517401
• 摩尔折射率: 109.2252 cm^3
• 极化性: 39.056423 Å^3
• 极化表面积: 95.16 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: 2
• Log P: 0.38
• LOG S: -2.25
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 3