1-(azepan-1-yl)-3-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}propan-1-one

• ChemBase编号: 450082
• 分子式: C18H22ClFN4O
• 平均质量: 364.8448832
• 单一同位素质量: 364.14661724
• SMILES: n1(c(ncn1)CCC(=O)N1CCCCCC1)Cc1c(Cl)cccc1F
• Canonical SMILES: O=C(N1CCCCCC1)CCc1ncnn1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C18H22ClFN4O/c19-15-6-5-7-16(20)14(15)12-24-17(21-13-22-24)8-9-18(25)23-10-3-1-2-4-11-23/h5-7,13H,1-4,8-12H2
• InChIKey: VQESFIITMMSVDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-3-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}propan-1-one
• IUPAC传统名: 1-(azepan-1-yl)-3-{2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl}propan-1-one
• 别名: 1-{3-[1-(2-chloro-6-fluorobenzyl)-1H-1,2,4-triazol-5-yl]propanoyl}azepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0689876
• LogD (pH = 7.4): 3.0690765
• Log P: 3.0690777
• 摩尔折射率: 107.4619 cm^3
• 极化性: 36.25691 Å^3
• 极化表面积: 51.02 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: 2.76
• LOG S: -4.22
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5