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

• ChemBase编号: 470392
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(n(nc(c1)C)c1ccc(cc1)OC)NC(=O)NCc1sc(nc1C)CC
• Canonical SMILES: CCc1nc(c(s1)CNC(=O)Nc1cc(nn1c1ccc(cc1)OC)C)C
• InChI: InChI=1S/C19H23N5O2S/c1-5-18-21-13(3)16(27-18)11-20-19(25)22-17-10-12(2)23-24(17)14-6-8-15(26-4)9-7-14/h6-10H,5,11H2,1-4H3,(H2,20,22,25)
• InChIKey: YDGINGSTFDWHNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.993361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7190871
• LogD (pH = 7.4): 2.7205515
• Log P: 2.7205713
• 摩尔折射率: 106.4283 cm^3
• 极化性: 40.44003 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: 3.71
• LOG S: -5.18
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6