1-methyl-4-({5-[3-(1H-pyrazol-1-yl)propyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl}methyl)piperidine

• ChemBase编号: 736874
• 分子式: C17H25F3N6
• 平均质量: 370.4158096
• 单一同位素质量: 370.20927949
• SMILES: n1(nc(nc1CCCn1nccc1)CC1CCN(CC1)C)CC(F)(F)F
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)CCCn1cccn1)CC(F)(F)F
• InChI: InChI=1S/C17H25F3N6/c1-24-10-5-14(6-11-24)12-15-22-16(26(23-15)13-17(18,19)20)4-2-8-25-9-3-7-21-25/h3,7,9,14H,2,4-6,8,10-13H2,1H3
• InChIKey: PSZLNSWJAOLVAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({5-[3-(1H-pyrazol-1-yl)propyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl}methyl)piperidine
• IUPAC传统名: 1-methyl-4-({5-[3-(pyrazol-1-yl)propyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl}methyl)piperidine
• 别名: 1-methyl-4-{[5-[3-(1H-pyrazol-1-yl)propyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7721471
• LogD (pH = 7.4): 0.9123586
• Log P: 2.448094
• 摩尔折射率: 116.8088 cm^3
• 极化性: 34.527752 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.85
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 8