1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea

• ChemBase编号: 618327
• 分子式: C17H23ClN6O2
• 平均质量: 378.85652
• 单一同位素质量: 378.15710169
• SMILES: c1(n(cnn1)CCC)CNC(=O)Nc1cc(N2CCOCC2)ccc1Cl
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1cc(ccc1Cl)N1CCOCC1
• InChI: InChI=1S/C17H23ClN6O2/c1-2-5-24-12-20-22-16(24)11-19-17(25)21-15-10-13(3-4-14(15)18)23-6-8-26-9-7-23/h3-4,10,12H,2,5-9,11H2,1H3,(H2,19,21,25)
• InChIKey: LUKFIBQZIMMUKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea
• IUPAC传统名: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[(4-propyl-1,2,4-triazol-3-yl)methyl]urea
• 别名: N-(2-chloro-5-morpholin-4-ylphenyl)-N'-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.081297
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4162787
• LogD (pH = 7.4): 1.416389
• Log P: 1.4163991
• 摩尔折射率: 104.0822 cm^3
• 极化性: 37.729343 Å^3
• 极化表面积: 84.31 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: 2
• Log P: 1.61
• LOG S: -3.34
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 6