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

• ChemBase编号: 738277
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C(Nc1cc(nn1C1CCCC1)C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H23N5O3S/c1-12-10-16(22(21-12)14-4-2-3-5-14)20-17(23)19-11-13-6-8-15(9-7-13)26(18,24)25/h6-10,14H,2-5,11H2,1H3,(H2,18,24,25)(H2,19,20,23)
• InChIKey: QSRUOAYRFTZUAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.216874
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.434302
• LogD (pH = 7.4): 1.4342213
• Log P: 1.4348137
• 摩尔折射率: 110.4263 cm^3
• 极化性: 38.23321 Å^3
• 极化表面积: 119.11 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: 3
• Log P: 1.57
• LOG S: -3.29
• 极化表面积: 119.11 Å^2
• 可自由旋转的化学键: 5