3-[(4-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-1H-1,2,3-triazol-1-yl)methyl]piperidine

• ChemBase编号: 504706
• 分子式: C17H19ClFN7
• 平均质量: 375.8310632
• 单一同位素质量: 375.13744954
• SMILES: c1(c2n(Cc3c(Cl)cccc3F)ncn2)nnn(c1)CC1CNCCC1
• Canonical SMILES: Fc1cccc(c1Cn1ncnc1c1nnn(c1)CC1CCCNC1)Cl
• InChI: InChI=1S/C17H19ClFN7/c18-14-4-1-5-15(19)13(14)9-26-17(21-11-22-26)16-10-25(24-23-16)8-12-3-2-6-20-7-12/h1,4-5,10-12,20H,2-3,6-9H2
• InChIKey: SHWHUYREPPAFKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-1H-1,2,3-triazol-1-yl)methyl]piperidine
• IUPAC传统名: 3-[(4-{2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl}-1,2,3-triazol-1-yl)methyl]piperidine
• 别名: 3-({4-[1-(2-chloro-6-fluorobenzyl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-triazol-1-yl}methyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44171354
• LogD (pH = 7.4): 0.02909532
• Log P: 2.7893264
• 摩尔折射率: 130.6349 cm^3
• 极化性: 37.186348 Å^3
• 极化表面积: 73.45 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: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.12
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5