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

• ChemBase编号: 862267
• 分子式: C21H25FN6O
• 平均质量: 396.4612032
• 单一同位素质量: 396.20738767
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2c(cc(cc2)F)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccc(cc1C)F)Cn1cccn1
• InChI: InChI=1S/C21H25FN6O/c1-3-28-19(14-27-10-4-9-23-27)24-25-20(28)16-7-11-26(12-8-16)21(29)18-6-5-17(22)13-15(18)2/h4-6,9-10,13,16H,3,7-8,11-12,14H2,1-2H3
• InChIKey: BBHNHAAADAXHKX-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-(4-fluoro-2-methylbenzoyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(4-fluoro-2-methylbenzoyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4-fluoro-2-methylbenzoyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0469089
• LogD (pH = 7.4): 2.0471869
• Log P: 2.0471904
• 摩尔折射率: 122.0836 cm^3
• 极化性: 40.399933 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.5
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5