(2,1,3-benzoxadiazol-5-ylmethyl)({[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 686520
• 分子式: C23H17ClFN5O
• 平均质量: 433.8653832
• 单一同位素质量: 433.11056609
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCc1cc2c(non2)cc1)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCc1ccc2c(c1)non2
• InChI: InChI=1S/C23H17ClFN5O/c24-20-4-2-1-3-19(20)23-16(14-30(27-23)18-8-6-17(25)7-9-18)13-26-12-15-5-10-21-22(11-15)29-31-28-21/h1-11,14,26H,12-13H2
• InChIKey: GFKWXIOYFCNQOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)({[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)({[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl})amine
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl){[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5276465
• LogD (pH = 7.4): 4.1104383
• Log P: 5.471731
• 摩尔折射率: 118.1425 cm^3
• 极化性: 47.32248 Å^3
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.95
• LOG S: -5.77
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 6