1-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(thiophene-2-carbonyl)piperazine

• ChemBase编号: 325507
• 分子式: C19H17ClFN5O2S
• 平均质量: 433.8869832
• 单一同位素质量: 433.07755171
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C19H17ClFN5O2S/c20-15-10-14(21)4-3-13(15)11-26-12-16(22-23-26)18(27)24-5-7-25(8-6-24)19(28)17-2-1-9-29-17/h1-4,9-10,12H,5-8,11H2
• InChIKey: OBKMKOGLFRSTKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(thiophene-2-carbonyl)piperazine
• IUPAC传统名: 1-{1-[(2-chloro-4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-(thiophene-2-carbonyl)piperazine
• 别名: 1-{[1-(2-chloro-4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(2-thienylcarbonyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0163622
• LogD (pH = 7.4): 3.0163622
• Log P: 3.0163622
• 摩尔折射率: 119.3337 cm^3
• 极化性: 39.940765 Å^3
• 极化表面积: 71.33 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: 2.12
• LOG S: -4.26
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4