2-(4-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-1-yl)pyrazine

• ChemBase编号: 382550
• 分子式: C18H17ClFN7O
• 平均质量: 401.8252832
• 单一同位素质量: 401.1167141
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N1CCN(c2nccnc2)CC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C18H17ClFN7O/c19-15-9-14(20)2-1-13(15)11-27-12-16(23-24-27)18(28)26-7-5-25(6-8-26)17-10-21-3-4-22-17/h1-4,9-10,12H,5-8,11H2
• InChIKey: GRQOPBMIEADJHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0725372
• LogD (pH = 7.4): 2.0726435
• Log P: 2.072645
• 摩尔折射率: 114.0003 cm^3
• 极化性: 37.72573 Å^3
• 极化表面积: 80.04 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: 6
• 质子供体: 0
• Log P: 0.64
• LOG S: -3.99
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4