1-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-3-(2-methanesulfonamidoethyl)urea

• ChemBase编号: 759509
• 分子式: C15H21N5O3S2
• 平均质量: 383.48894
• 单一同位素质量: 383.10858156
• SMILES: c1(Sc2c(NC(=O)NCCNS(=O)(=O)C)cccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(Nc1ccccc1Sc1c(C)n[nH]c1C)NCCNS(=O)(=O)C
• InChI: InChI=1S/C15H21N5O3S2/c1-10-14(11(2)20-19-10)24-13-7-5-4-6-12(13)18-15(21)16-8-9-17-25(3,22)23/h4-7,17H,8-9H2,1-3H3,(H,19,20)(H2,16,18,21)
• InChIKey: FWXQTZWLPFXSTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-3-(2-methanesulfonamidoethyl)urea
• IUPAC传统名: 1-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-3-(2-methanesulfonamidoethyl)urea
• 别名: N-(2-{[({2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}amino)carbonyl]amino}ethyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.467406
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.4405872
• LogD (pH = 7.4): 0.4418041
• Log P: 0.44185326
• 摩尔折射率: 101.6017 cm^3
• 极化性: 38.37613 Å^3
• 极化表面积: 115.98 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: 4
• Log P: 1.68
• LOG S: -3.43
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 6