1-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-{1-[(2-methoxyphenyl)methyl]-1H-pyrazol-5-yl}urea

• ChemBase编号: 313387
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(nc(sc1C)C)C(NC(=O)Nc1n(ncc1)Cc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1Cn1nccc1NC(=O)NC(c1nc(sc1C)C)C
• InChI: InChI=1S/C19H23N5O2S/c1-12(18-13(2)27-14(3)22-18)21-19(25)23-17-9-10-20-24(17)11-15-7-5-6-8-16(15)26-4/h5-10,12H,11H2,1-4H3,(H2,21,23,25)
• InChIKey: VCESVVQQTKPOME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-{1-[(2-methoxyphenyl)methyl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-{2-[(2-methoxyphenyl)methyl]pyrazol-3-yl}urea
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N'-[1-(2-methoxybenzyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.26635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.984096
• LogD (pH = 7.4): 2.9874241
• Log P: 2.9874673
• 摩尔折射率: 117.0166 cm^3
• 极化性: 39.786324 Å^3
• 极化表面积: 81.07 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: 2
• Log P: 2.73
• LOG S: -4.34
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6