1-(4-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 790302
• 分子式: C17H19ClFN5O2
• 平均质量: 379.8164632
• 单一同位素质量: 379.12113077
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N1CCN(C(=O)C)CCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C17H19ClFN5O2/c1-12(25)22-5-2-6-23(8-7-22)17(26)16-11-24(21-20-16)10-13-3-4-14(19)9-15(13)18/h3-4,9,11H,2,5-8,10H2,1H3
• InChIKey: VLXJITJVPLSOIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[(2-chloro-4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-{[1-(2-chloro-4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.309266
• LogD (pH = 7.4): 1.3092662
• Log P: 1.3092662
• 摩尔折射率: 106.6387 cm^3
• 极化性: 35.53541 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.03
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3