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

• ChemBase编号: 597940
• 分子式: C20H25FN6
• 平均质量: 368.4511032
• 单一同位素质量: 368.21247305
• SMILES: c1(n(c(nn1)C1CN(Cc2c(cc(cc2)C)F)CCC1)C)Cn1nccc1
• Canonical SMILES: Cc1ccc(c(c1)F)CN1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C20H25FN6/c1-15-6-7-16(18(21)11-15)12-26-9-3-5-17(13-26)20-24-23-19(25(20)2)14-27-10-4-8-22-27/h4,6-8,10-11,17H,3,5,9,12-14H2,1-2H3
• InChIKey: CZIUBLOXHGUKCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-4-methylphenyl)methyl]-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(2-fluoro-4-methylphenyl)methyl]-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2-fluoro-4-methylbenzyl)-3-[4-methyl-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): -0.14166269
• LogD (pH = 7.4): 1.6328051
• Log P: 2.4896944
• 摩尔折射率: 116.8519 cm^3
• 极化性: 38.97466 Å^3
• 极化表面积: 51.77 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: 2.37
• LOG S: -2.9
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5