3-cyclopropyl-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(4-sulfamoylphenyl)urea

• ChemBase编号: 550175
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N(C2CC2)Cc2cn(nc2)C)cc1)N
• Canonical SMILES: O=C(N(C1CC1)Cc1cnn(c1)C)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H19N5O3S/c1-19-9-11(8-17-19)10-20(13-4-5-13)15(21)18-12-2-6-14(7-3-12)24(16,22)23/h2-3,6-9,13H,4-5,10H2,1H3,(H,18,21)(H2,16,22,23)
• InChIKey: GBAQKKYOPLQTBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(4-sulfamoylphenyl)urea
• IUPAC传统名: 3-cyclopropyl-3-[(1-methylpyrazol-4-yl)methyl]-1-(4-sulfamoylphenyl)urea
• 别名: 4-[({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)amino]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.246349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.54860413
• LogD (pH = 7.4): 0.5481424
• Log P: 0.5486913
• 摩尔折射率: 102.2762 cm^3
• 极化性: 34.645905 Å^3
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.15
• LOG S: -2.93
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 5