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

• ChemBase编号: 381208
• 分子式: C17H20ClN5O2
• 平均质量: 361.826
• 单一同位素质量: 361.13055259
• SMILES: c1(nnn(c1)Cc1cc(Cl)ccc1)C(=O)N1CCN(C(=O)C)CCC1
• Canonical SMILES: Clc1cccc(c1)Cn1nnc(c1)C(=O)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C17H20ClN5O2/c1-13(24)21-6-3-7-22(9-8-21)17(25)16-12-23(20-19-16)11-14-4-2-5-15(18)10-14/h2,4-5,10,12H,3,6-9,11H2,1H3
• InChIKey: XLLHDVULGNXXEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[(3-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[(3-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-{[1-(3-chlorobenzyl)-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): 1.1665641
• LogD (pH = 7.4): 1.1665642
• Log P: 1.1665642
• 摩尔折射率: 106.4223 cm^3
• 极化性: 35.768585 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: 0.21
• LOG S: -2.15
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3