3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-1-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}urea

• ChemBase编号: 719671
• 分子式: C16H19N7O2S
• 平均质量: 373.43276
• 单一同位素质量: 373.13209388
• SMILES: c1(nc(cs1)CNC(=O)Nc1cc2nnn(c2cc1)C)N1CCOCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)nnn2C)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C16H19N7O2S/c1-22-14-3-2-11(8-13(14)20-21-22)18-15(24)17-9-12-10-26-16(19-12)23-4-6-25-7-5-23/h2-3,8,10H,4-7,9H2,1H3,(H2,17,18,24)
• InChIKey: OHGDEGNEROKXEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.949233
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.59097
• LogD (pH = 7.4): 1.5913247
• Log P: 1.5913303
• 摩尔折射率: 109.9857 cm^3
• 极化性: 37.430614 Å^3
• 极化表面积: 97.2 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: 5
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.61
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 4