3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 386432
• 分子式: C16H19ClFN5O
• 平均质量: 351.8063632
• 单一同位素质量: 351.12621615
• SMILES: n1c(n[nH]c1CCC(=O)N1CCN(Cc2cc(F)ccc2)CC1)Cl
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C16H19ClFN5O/c17-16-19-14(20-21-16)4-5-15(24)23-8-6-22(7-9-23)11-12-2-1-3-13(18)10-12/h1-3,10H,4-9,11H2,(H,19,20,21)
• InChIKey: VFCTUSVNFRUSAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.3794365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9139908
• LogD (pH = 7.4): 1.7242424
• Log P: 1.8020922
• 摩尔折射率: 92.2468 cm^3
• 极化性: 34.334393 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.33
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5