1-(2-chloro-5-sulfamoylphenyl)-3-methyl-3-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}urea

• ChemBase编号: 332063
• 分子式: C15H20ClN5O3S
• 平均质量: 385.869
• 单一同位素质量: 385.09753821
• SMILES: S(=O)(=O)(c1cc(NC(=O)N(Cc2cn(nc2)C(C)C)C)c(cc1)Cl)N
• Canonical SMILES: O=C(N(Cc1cnn(c1)C(C)C)C)Nc1cc(ccc1Cl)S(=O)(=O)N
• InChI: InChI=1S/C15H20ClN5O3S/c1-10(2)21-9-11(7-18-21)8-20(3)15(22)19-14-6-12(25(17,23)24)4-5-13(14)16/h4-7,9-10H,8H2,1-3H3,(H,19,22)(H2,17,23,24)
• InChIKey: XPBOELMLHSZUCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-5-sulfamoylphenyl)-3-methyl-3-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}urea
• IUPAC传统名: 1-(2-chloro-5-sulfamoylphenyl)-3-[(1-isopropylpyrazol-4-yl)methyl]-3-methylurea
• 别名: 4-chloro-3-({[[(1-isopropyl-1H-pyrazol-4-yl)methyl](methyl)amino]carbonyl}amino)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.560847
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4604506
• LogD (pH = 7.4): 1.4579057
• Log P: 1.4605544
• 摩尔折射率: 109.0372 cm^3
• 极化性: 37.304615 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: -3.19
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 5