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

• ChemBase编号: 818904
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(nnc([nH]1)C)c1cc(NC(=O)NCCc2nc(cs2)C(C)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nnc([nH]1)C)NCCc1scc(n1)C(C)C
• InChI: InChI=1S/C18H22N6OS/c1-11(2)15-10-26-16(22-15)7-8-19-18(25)21-14-6-4-5-13(9-14)17-20-12(3)23-24-17/h4-6,9-11H,7-8H2,1-3H3,(H2,19,21,25)(H,20,23,24)
• InChIKey: LBUAXKFPPWJGNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.522078
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2367334
• LogD (pH = 7.4): 2.238028
• Log P: 2.2383373
• 摩尔折射率: 114.848 cm^3
• 极化性: 38.97128 Å^3
• 极化表面积: 95.59 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: 3
• Log P: 2.39
• LOG S: -3.94
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6