N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-4-sulfamoylbenzamide

• ChemBase编号: 531833
• 分子式: C14H18N4O4S
• 平均质量: 338.38212
• 单一同位素质量: 338.10487608
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC(c2n(ncc2)C)COC)cc1)N
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H18N4O4S/c1-18-13(7-8-16-18)12(9-22-2)17-14(19)10-3-5-11(6-4-10)23(15,20)21/h3-8,12H,9H2,1-2H3,(H,17,19)(H2,15,20,21)
• InChIKey: PPRJHCNDWLOBLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-4-sulfamoylbenzamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• 极化表面积: 116.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.946389
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2613957
• LogD (pH = 7.4): -0.26237422
• Log P: -0.2612812
• 摩尔折射率: 96.2982 cm^3
• 极化性: 32.91302 Å^3

Provided by Chembridge

• 极化表面积: 116.31 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.67