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

• ChemBase编号: 641856
• 分子式: C16H23F3N6
• 平均质量: 356.3892296
• 单一同位素质量: 356.19362943
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)CC(F)(F)F)Cn1ncc(c1)C
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)Cn1ncc(c1)C)CC(F)(F)F
• InChI: InChI=1S/C16H23F3N6/c1-12-8-20-24(9-12)10-15-21-14(22-25(15)11-16(17,18)19)7-13-3-5-23(2)6-4-13/h8-9,13H,3-7,10-11H2,1-2H3
• InChIKey: ZUETXFOTHKVCRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({5-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl}methyl)piperidine
• IUPAC传统名: 1-methyl-4-({5-[(4-methylpyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl}methyl)piperidine
• 别名: 1-methyl-4-{[5-[(4-methyl-1H-pyrazol-1-yl)methyl]-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): -0.7338611
• LogD (pH = 7.4): 0.9522192
• Log P: 2.482821
• 摩尔折射率: 112.3956 cm^3
• 极化性: 32.71154 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: 2.36
• LOG S: -2.81
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6