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

• ChemBase编号: 516002
• 分子式: C21H27FN6
• 平均质量: 382.4776832
• 单一同位素质量: 382.22812311
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCc1cc(F)ccc1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CCc1cccc(c1)F)Cn1cccn1
• InChI: InChI=1S/C21H27FN6/c1-2-28-20(16-27-11-4-10-23-27)24-25-21(28)18-8-13-26(14-9-18)12-7-17-5-3-6-19(22)15-17/h3-6,10-11,15,18H,2,7-9,12-14,16H2,1H3
• InChIKey: AHJLLJCIDCQRIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.42797276
• LogD (pH = 7.4): 1.3198653
• Log P: 2.4658346
• 摩尔折射率: 121.4683 cm^3
• 极化性: 40.81579 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.42
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7