3-methyl-3-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1-(2-methyl-5-sulfamoylphenyl)urea

• ChemBase编号: 507064
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: S(=O)(=O)(c1cc(NC(=O)N(CCCc2cn(nc2)C)C)c(cc1)C)N
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)Nc1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C16H23N5O3S/c1-12-6-7-14(25(17,23)24)9-15(12)19-16(22)20(2)8-4-5-13-10-18-21(3)11-13/h6-7,9-11H,4-5,8H2,1-3H3,(H,19,22)(H2,17,23,24)
• InChIKey: NGOKXYLMGURVQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.315384
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3296682
• LogD (pH = 7.4): 1.3293093
• Log P: 1.329778
• 摩尔折射率: 109.4622 cm^3
• 极化性: 37.120415 Å^3
• 极化表面积: 110.32 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: 4
• 质子供体: 2
• Log P: -0.12
• LOG S: -3.07
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 6