3-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-1-[2-(pyrrolidine-1-sulfonyl)ethyl]urea

• ChemBase编号: 571201
• 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)c1ccccc1)NC(=O)NCCS(=O)(=O)N1CCCC1
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccc1)C)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H23N5O3S/c1-14-13-16(22(20-14)15-7-3-2-4-8-15)19-17(23)18-9-12-26(24,25)21-10-5-6-11-21/h2-4,7-8,13H,5-6,9-12H2,1H3,(H2,18,19,23)
• InChIKey: XJMNZQXHWARQRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-1-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• IUPAC传统名: 3-(5-methyl-2-phenylpyrazol-3-yl)-1-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• 别名: N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-N'-[2-(pyrrolidin-1-ylsulfonyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.010323
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7059006
• LogD (pH = 7.4): 0.70612687
• Log P: 0.70613074
• 摩尔折射率: 100.257 cm^3
• 极化性: 39.00364 Å^3
• 极化表面积: 96.33 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: 2
• Log P: 2.5
• LOG S: -4.09
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5