1-(2-chloro-5-fluorophenyl)-3-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]urea

• ChemBase编号: 412517
• 分子式: C16H19ClFN5O
• 平均质量: 351.8063632
• 单一同位素质量: 351.12621615
• SMILES: n1(c(nnc1)CNC(=O)Nc1cc(ccc1Cl)F)C1CCCCC1
• Canonical SMILES: O=C(Nc1cc(F)ccc1Cl)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C16H19ClFN5O/c17-13-7-6-11(18)8-14(13)21-16(24)19-9-15-22-20-10-23(15)12-4-2-1-3-5-12/h6-8,10,12H,1-5,9H2,(H2,19,21,24)
• InChIKey: KZTDHYWDMLXYOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.876401
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.589386
• LogD (pH = 7.4): 2.5894825
• Log P: 2.5894978
• 摩尔折射率: 92.5371 cm^3
• 极化性: 33.75866 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 3.43
• LOG S: -4.69
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4