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

• ChemBase编号: 759855
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1c(csc1C)c1cc(NC(=O)N(CCc2c([nH]nc2C)C)C)ccc1
• Canonical SMILES: Cc1scc(n1)c1cccc(c1)NC(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H23N5OS/c1-12-17(13(2)23-22-12)8-9-24(4)19(25)21-16-7-5-6-15(10-16)18-11-26-14(3)20-18/h5-7,10-11H,8-9H2,1-4H3,(H,21,25)(H,22,23)
• InChIKey: NDSIXPFQGKLVQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.210508
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.784087
• LogD (pH = 7.4): 2.7878964
• Log P: 2.7879457
• 摩尔折射率: 106.6006 cm^3
• 极化性: 40.427944 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.31
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5