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

• ChemBase编号: 474154
• 分子式: C19H21ClFN5O2
• 平均质量: 405.8537432
• 单一同位素质量: 405.13678084
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C19H21ClFN5O2/c20-16-9-14(21)6-5-13(16)10-25-11-17(22-23-25)19(28)24-7-8-26(18(27)12-24)15-3-1-2-4-15/h5-6,9,11,15H,1-4,7-8,10,12H2
• InChIKey: GVDLORNQLKLWMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.415527
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4768622
• LogD (pH = 7.4): 2.4768622
• Log P: 2.4768622
• 摩尔折射率: 113.5964 cm^3
• 极化性: 38.47367 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: 2.89
• LOG S: -3.55
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4