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

• ChemBase编号: 704957
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: S(=O)(=O)(c1cc(NC(=O)N(CCCn2nc(cc2C)C)C)c(cc1)C)N
• Canonical SMILES: O=C(N(CCCn1nc(cc1C)C)C)Nc1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C17H25N5O3S/c1-12-6-7-15(26(18,24)25)11-16(12)19-17(23)21(4)8-5-9-22-14(3)10-13(2)20-22/h6-7,10-11H,5,8-9H2,1-4H3,(H,19,23)(H2,18,24,25)
• InChIKey: BUKNEIVPIRNJQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.315383
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0616221
• LogD (pH = 7.4): 1.0641812
• Log P: 1.0646871
• 摩尔折射率: 114.1892 cm^3
• 极化性: 38.878616 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: 0.7
• LOG S: -2.56
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 6