1-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 663415
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: c1(c(n(nc1C)C)C)NC(=O)NCc1nc(sc1)N1CCOCC1
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)C)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C15H22N6O2S/c1-10-13(11(2)20(3)19-10)18-14(22)16-8-12-9-24-15(17-12)21-4-6-23-7-5-21/h9H,4-8H2,1-3H3,(H2,16,18,22)
• InChIKey: KLNJEIYDYHMVLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.388177
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.89731765
• LogD (pH = 7.4): 0.8983533
• Log P: 0.8984095
• 摩尔折射率: 105.4142 cm^3
• 极化性: 34.377407 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.26
• LOG S: -2.84
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 4