1-(5-chloro-2-methylphenyl)-4-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazine

• ChemBase编号: 474122
• 分子式: C21H21ClFN5O
• 平均质量: 413.8757432
• 单一同位素质量: 413.14186622
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CCN(c2cc(ccc2C)Cl)CC1
• Canonical SMILES: Clc1ccc(c(c1)N1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H21ClFN5O/c1-15-6-7-17(22)12-20(15)26-8-10-27(11-9-26)21(29)19-14-28(25-24-19)13-16-4-2-3-5-18(16)23/h2-7,12,14H,8-11,13H2,1H3
• InChIKey: SCWJERJJHSDDRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4268727
• LogD (pH = 7.4): 4.426953
• Log P: 4.426954
• 摩尔折射率: 123.0418 cm^3
• 极化性: 41.171535 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -5.55
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4