3-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-(4-ethoxy-2-fluorophenyl)urea

• ChemBase编号: 681951
• 分子式: C18H24FN5O2
• 平均质量: 361.4138632
• 单一同位素质量: 361.19140325
• SMILES: n1(c(nnc1)CNC(=O)Nc1c(cc(cc1)OCC)F)C1CCCCC1
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C18H24FN5O2/c1-2-26-14-8-9-16(15(19)10-14)22-18(25)20-11-17-23-21-12-24(17)13-6-4-3-5-7-13/h8-10,12-13H,2-7,11H2,1H3,(H2,20,22,25)
• InChIKey: MYBSSAGOUVJFJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-(4-ethoxy-2-fluorophenyl)urea
• IUPAC传统名: 3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(4-ethoxy-2-fluorophenyl)urea
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-N'-(4-ethoxy-2-fluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 11.715651
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1844778
• LogD (pH = 7.4): 2.1845684
• Log P: 2.1845899
• 摩尔折射率: 98.9441 cm^3
• 极化性: 36.19731 Å^3
• 极化表面积: 81.07 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: 2.67
• LOG S: -4.12
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6