[(4-chloro-3-fluorophenyl)methyl](methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 685344
• 分子式: C14H18ClFN4
• 平均质量: 296.7709232
• 单一同位素质量: 296.1204025
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1cc(c(cc1)Cl)F)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C14H18ClFN4/c1-10(2)20-9-17-18-14(20)8-19(3)7-11-4-5-12(15)13(16)6-11/h4-6,9-10H,7-8H2,1-3H3
• InChIKey: HSBXHHRPIBWKMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-3-fluorophenyl)methyl](methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(4-chloro-3-fluorophenyl)methyl][(4-isopropyl-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: (4-chloro-3-fluorobenzyl)[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8368413
• LogD (pH = 7.4): 2.363858
• Log P: 2.377166
• 摩尔折射率: 80.7966 cm^3
• 极化性: 29.927462 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.0
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5