N-{1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-oxopropan-2-yl}methanesulfonamide

• ChemBase编号: 611176
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)C(NS(=O)(=O)C)C)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)C(NS(=O)(=O)C)C
• InChI: InChI=1S/C17H22N4O4S/c1-11(20-26(3,23)24)17(22)21-8-7-14-15(10-21)19-16(18-14)12-5-4-6-13(9-12)25-2/h4-6,9,11,20H,7-8,10H2,1-3H3,(H,18,19)
• InChIKey: FCZHEGRNPRXSMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-oxopropan-2-yl}methanesulfonamide
• IUPAC传统名: N-{1-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-oxopropan-2-yl}methanesulfonamide
• 别名: N-{2-[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-1-methyl-2-oxoethyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.12096
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5550117
• LogD (pH = 7.4): -0.34296858
• Log P: -0.33865425
• 摩尔折射率: 107.0652 cm^3
• 极化性: 38.643875 Å^3
• 极化表面积: 104.39 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: 5
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.65
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 4