1-(2-hydroxyethyl)-3-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-1-(1,3-thiazol-2-ylmethyl)urea

• ChemBase编号: 730488
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(NC(=O)N(Cc2nccs2)CCO)n(ncc1C)Cc1cc(ccc1)C
• Canonical SMILES: OCCN(C(=O)Nc1c(C)cnn1Cc1cccc(c1)C)Cc1nccs1
• InChI: InChI=1S/C19H23N5O2S/c1-14-4-3-5-16(10-14)12-24-18(15(2)11-21-24)22-19(26)23(7-8-25)13-17-20-6-9-27-17/h3-6,9-11,25H,7-8,12-13H2,1-2H3,(H,22,26)
• InChIKey: GJNVPHQCIFKBHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-3-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-1-(1,3-thiazol-2-ylmethyl)urea
• IUPAC传统名: 1-(2-hydroxyethyl)-3-{4-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}-1-(1,3-thiazol-2-ylmethyl)urea
• 别名: N-(2-hydroxyethyl)-N'-[4-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-N-(1,3-thiazol-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.707634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3593163
• LogD (pH = 7.4): 2.359557
• Log P: 2.35956
• 摩尔折射率: 117.6831 cm^3
• 极化性: 39.741035 Å^3
• 极化表面积: 83.28 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: 2
• Log P: 2.83
• LOG S: -4.43
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7