[(2-chloro-6-fluoro-3-methylphenyl)methyl][(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]methylamine

• ChemBase编号: 862697
• 分子式: C14H18ClFN4
• 平均质量: 296.7709232
• 单一同位素质量: 296.1204025
• SMILES: c1(n(cnn1)CC)CN(Cc1c(c(ccc1F)C)Cl)C
• Canonical SMILES: CCn1cnnc1CN(Cc1c(F)ccc(c1Cl)C)C
• InChI: InChI=1S/C14H18ClFN4/c1-4-20-9-17-18-13(20)8-19(3)7-11-12(16)6-5-10(2)14(11)15/h5-6,9H,4,7-8H2,1-3H3
• InChIKey: GTDOGQXCFMZDEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-6-fluoro-3-methylphenyl)methyl][(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]methylamine
• IUPAC传统名: [(2-chloro-6-fluoro-3-methylphenyl)methyl][(4-ethyl-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: (2-chloro-6-fluoro-3-methylbenzyl)[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]methylamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.63
• 极化表面积: 33.95 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4165444
• LogD (pH = 7.4): 2.4732397
• Log P: 2.4740124
• 摩尔折射率: 81.419 cm^3
• 极化性: 29.834604 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5