N-[(2-chloro-6-fluorophenyl)methyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 682703
• 分子式: C16H20ClFN6O
• 平均质量: 366.8210032
• 单一同位素质量: 366.13711519
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCc1c(F)cccc1Cl
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C16H20ClFN6O/c17-13-2-1-3-14(18)12(13)10-20-16(25)15-11-24(22-21-15)9-8-23-6-4-19-5-7-23/h1-3,11,19H,4-10H2,(H,20,25)
• InChIKey: OGDZKACOWRSCBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.81707
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7123135
• LogD (pH = 7.4): -0.38978654
• Log P: 1.4343326
• 摩尔折射率: 105.3298 cm^3
• 极化性: 35.465984 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.27
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6