4-[(4-fluorophenyl)methyl]-N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]piperazine-1-carboxamide

• ChemBase编号: 682401
• 分子式: C17H23FN6O
• 平均质量: 346.4025232
• 单一同位素质量: 346.19173761
• SMILES: c1(nnn(c1)C(C)C)NC(=O)N1CCN(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1)C(=O)Nc1nnn(c1)C(C)C
• InChI: InChI=1S/C17H23FN6O/c1-13(2)24-12-16(20-21-24)19-17(25)23-9-7-22(8-10-23)11-14-3-5-15(18)6-4-14/h3-6,12-13H,7-11H2,1-2H3,(H,19,25)
• InChIKey: TUFZAWMNPFESDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]piperazine-1-carboxamide
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-N-(1-isopropyl-1,2,3-triazol-4-yl)piperazine-1-carboxamide
• 别名: 4-(4-fluorobenzyl)-N-(1-isopropyl-1H-1,2,3-triazol-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.865913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.678442
• LogD (pH = 7.4): 2.4273822
• Log P: 2.4538822
• 摩尔折射率: 107.0115 cm^3
• 极化性: 35.18349 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 0.66
• LOG S: -2.29
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4