1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidine

• ChemBase编号: 440206
• 分子式: C20H22F3N5
• 平均质量: 389.4173896
• 单一同位素质量: 389.18273039
• SMILES: c1(c(C2CN(Cc3cn(nc3)C)CCC2)[nH]nc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H22F3N5/c1-27-11-14(9-25-27)12-28-7-3-5-16(13-28)19-18(10-24-26-19)15-4-2-6-17(8-15)20(21,22)23/h2,4,6,8-11,16H,3,5,7,12-13H2,1H3,(H,24,26)
• InChIKey: ZTBTWWADQDCIHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidine
• IUPAC传统名: 1-[(1-methylpyrazol-4-yl)methyl]-3-{4-[3-(trifluoromethyl)phenyl]-2H-pyrazol-3-yl}piperidine
• 别名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidine

理论计算性质

JChem

• Acid pKa: 14.354682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22430916
• LogD (pH = 7.4): 1.8912652
• Log P: 3.3265538
• 摩尔折射率: 114.9427 cm^3
• 极化性: 38.954723 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 3.26
• LOG S: -5.94
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4