3-methyl-3-[(5-propyl-1H-pyrazol-3-yl)methyl]-1-[3-(sulfamoylmethyl)phenyl]urea

• ChemBase编号: 731265
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: S(=O)(=O)(Cc1cc(NC(=O)N(Cc2n[nH]c(c2)CCC)C)ccc1)N
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)Nc1cccc(c1)CS(=O)(=O)N)C
• InChI: InChI=1S/C16H23N5O3S/c1-3-5-14-9-15(20-19-14)10-21(2)16(22)18-13-7-4-6-12(8-13)11-25(17,23)24/h4,6-9H,3,5,10-11H2,1-2H3,(H,18,22)(H,19,20)(H2,17,23,24)
• InChIKey: RWXHSJCXMUSINM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-[(5-propyl-1H-pyrazol-3-yl)methyl]-1-[3-(sulfamoylmethyl)phenyl]urea
• IUPAC传统名: 3-methyl-3-[(5-propyl-1H-pyrazol-3-yl)methyl]-1-[3-(sulfamoylmethyl)phenyl]urea
• 别名: 1-{3-[({methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}carbonyl)amino]phenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.942867
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9695688
• LogD (pH = 7.4): 0.9695991
• Log P: 0.9697112
• 摩尔折射率: 98.1889 cm^3
• 极化性: 37.227066 Å^3
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.62
• LOG S: -2.39
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 7