1-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(5-chloropyridin-2-yl)piperazine

• ChemBase编号: 356955
• 分子式: C19H18Cl2N6O
• 平均质量: 417.29182
• 单一同位素质量: 416.09191459
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C19H18Cl2N6O/c20-15-5-6-18(22-11-15)25-7-9-26(10-8-25)19(28)17-13-27(24-23-17)12-14-3-1-2-4-16(14)21/h1-6,11,13H,7-10,12H2
• InChIKey: YDZBKRUMHRVZPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(5-chloropyridin-2-yl)piperazine
• IUPAC传统名: 1-{1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-(5-chloropyridin-2-yl)piperazine
• 别名: 1-{[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(5-chloro-2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7194486
• LogD (pH = 7.4): 3.7512383
• Log P: 3.75166
• 摩尔折射率: 120.7456 cm^3
• 极化性: 40.749905 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -5.32
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4