1-[(3-chloro-5-fluorophenyl)methyl]-4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 603287
• 分子式: C20H24ClFN6
• 平均质量: 402.8961632
• 单一同位素质量: 402.1735007
• SMILES: c1(n(c(nn1)C1CCN(Cc2cc(cc(c2)F)Cl)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cc(F)cc(c1)Cl)Cn1cccn1
• InChI: InChI=1S/C20H24ClFN6/c1-2-28-19(14-27-7-3-6-23-27)24-25-20(28)16-4-8-26(9-5-16)13-15-10-17(21)12-18(22)11-15/h3,6-7,10-12,16H,2,4-5,8-9,13-14H2,1H3
• InChIKey: LNLFKWSSJHANBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.889725
• LogD (pH = 7.4): 2.4822495
• Log P: 2.781218
• 摩尔折射率: 121.5181 cm^3
• 极化性: 40.951973 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.26
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6