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

• ChemBase编号: 762440
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)Nc1cc(nn1C)C1CC1)C
• InChI: InChI=1S/C15H21N5OS/c1-4-11-13(22-9(2)17-11)8-16-15(21)18-14-7-12(10-5-6-10)19-20(14)3/h7,10H,4-6,8H2,1-3H3,(H2,16,18,21)
• InChIKey: GRFWLKIGMXDDRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.318377
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9983974
• LogD (pH = 7.4): 2.0000584
• Log P: 2.0000803
• 摩尔折射率: 97.906 cm^3
• 极化性: 32.408607 Å^3
• 极化表面积: 71.84 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: 2.43
• LOG S: -3.6
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5