3-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-(2-methyl-5-sulfamoylphenyl)urea

• ChemBase编号: 733394
• 分子式: C15H21N5O4S
• 平均质量: 367.42334
• 单一同位素质量: 367.13142518
• SMILES: S(=O)(=O)(c1cc(NC(=O)NC(c2n(ncc2)C)COC)c(cc1)C)N
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C15H21N5O4S/c1-10-4-5-11(25(16,22)23)8-12(10)18-15(21)19-13(9-24-3)14-6-7-17-20(14)2/h4-8,13H,9H2,1-3H3,(H2,16,22,23)(H2,18,19,21)
• InChIKey: GGINQAZGAFPDIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-(2-methyl-5-sulfamoylphenyl)urea
• IUPAC传统名: 3-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1-(2-methyl-5-sulfamoylphenyl)urea
• 别名: 3-[({[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}carbonyl)amino]-4-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.315653
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.3055582
• LogD (pH = 7.4): 0.30519646
• Log P: 0.30566475
• 摩尔折射率: 105.8007 cm^3
• 极化性: 36.021114 Å^3
• 极化表面积: 128.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.71
• LOG S: -2.58
• 极化表面积: 128.34 Å^2
• 可自由旋转的化学键: 6