1-[3-(cyclohexyloxy)-2-hydroxypropyl]-3-[3-(4H-1,2,4-triazol-4-yl)phenyl]urea

• ChemBase编号: 375504
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1(c2cc(NC(=O)NCC(COC3CCCCC3)O)ccc2)cnnc1
• Canonical SMILES: OC(CNC(=O)Nc1cccc(c1)n1cnnc1)COC1CCCCC1
• InChI: InChI=1S/C18H25N5O3/c24-16(11-26-17-7-2-1-3-8-17)10-19-18(25)22-14-5-4-6-15(9-14)23-12-20-21-13-23/h4-6,9,12-13,16-17,24H,1-3,7-8,10-11H2,(H2,19,22,25)
• InChIKey: FSOVOYLYWPUIRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclohexyloxy)-2-hydroxypropyl]-3-[3-(4H-1,2,4-triazol-4-yl)phenyl]urea
• IUPAC传统名: 1-[3-(cyclohexyloxy)-2-hydroxypropyl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea
• 别名: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-N'-[3-(4H-1,2,4-triazol-4-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.288452
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0256239
• LogD (pH = 7.4): 1.0257574
• Log P: 1.0257596
• 摩尔折射率: 110.6792 cm^3
• 极化性: 37.882984 Å^3
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.07
• LOG S: -3.59
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 7