1-methyl-3-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-1-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}urea

• ChemBase编号: 600720
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)Nc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C19H23N5OS/c1-13(2)18-20-15(12-26-18)11-23(3)19(25)21-17-10-16(22-24(17)4)14-8-6-5-7-9-14/h5-10,12-13H,11H2,1-4H3,(H,21,25)
• InChIKey: XAANPEJKNNFONO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.167756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.705654
• LogD (pH = 7.4): 3.7063053
• Log P: 3.706314
• 摩尔折射率: 115.2529 cm^3
• 极化性: 40.509518 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 3.02
• LOG S: -4.47
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5