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

• ChemBase编号: 764150
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c1(Sc2c(NC(=O)N(CC(O)CO)C)cccc2)c([nH]nc1C)C
• Canonical SMILES: OCC(CN(C(=O)Nc1ccccc1Sc1c(C)n[nH]c1C)C)O
• InChI: InChI=1S/C16H22N4O3S/c1-10-15(11(2)19-18-10)24-14-7-5-4-6-13(14)17-16(23)20(3)8-12(22)9-21/h4-7,12,21-22H,8-9H2,1-3H3,(H,17,23)(H,18,19)
• InChIKey: WIWJCLZCFIENTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydroxypropyl)-1-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-3-methylurea
• IUPAC传统名: 3-(2,3-dihydroxypropyl)-1-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-3-methylurea
• 别名: N-(2,3-dihydroxypropyl)-N'-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.30574
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.82692504
• LogD (pH = 7.4): 0.8281697
• Log P: 0.8281908
• 摩尔折射率: 97.7586 cm^3
• 极化性: 36.112892 Å^3
• 极化表面积: 101.48 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: 1.16
• LOG S: -2.75
• 极化表面积: 101.48 Å^2
• 可自由旋转的化学键: 6