3-(2-hydroxyethyl)-1-(3-sulfamoylphenyl)-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 865745
• 分子式: C16H23N5O4S
• 平均质量: 381.44992
• 单一同位素质量: 381.14707524
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Nc1cc(S(=O)(=O)N)ccc1)CCO
• Canonical SMILES: OCCN(C(=O)Nc1cccc(c1)S(=O)(=O)N)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H23N5O4S/c1-11-15(12(2)20(3)19-11)10-21(7-8-22)16(23)18-13-5-4-6-14(9-13)26(17,24)25/h4-6,9,22H,7-8,10H2,1-3H3,(H,18,23)(H2,17,24,25)
• InChIKey: XGECPQRCDIDXBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.074098
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.27812424
• LogD (pH = 7.4): -0.27688396
• Log P: -0.2760438
• 摩尔折射率: 111.0985 cm^3
• 极化性: 37.701237 Å^3
• 极化表面积: 130.55 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: 5
• 质子供体: 3
• Log P: -1.02
• LOG S: -2.42
• 极化表面积: 130.55 Å^2
• 可自由旋转的化学键: 6