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

• ChemBase编号: 755431
• 分子式: C21H24F3N5
• 平均质量: 403.4439696
• 单一同位素质量: 403.19838045
• SMILES: c1(c(nn(c1)C)C)CN1CC(c2c(c3cc(C(F)(F)F)ccc3)cn[nH]2)CCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C21H24F3N5/c1-14-17(11-28(2)27-14)13-29-8-4-6-16(12-29)20-19(10-25-26-20)15-5-3-7-18(9-15)21(22,23)24/h3,5,7,9-11,16H,4,6,8,12-13H2,1-2H3,(H,25,26)
• InChIKey: AKLZWRKTNHVHNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidine
• IUPAC传统名: 1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-{4-[3-(trifluoromethyl)phenyl]-2H-pyrazol-3-yl}piperidine
• 别名: 1-[(1,3-dimethyl-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): 0.24930523
• LogD (pH = 7.4): 1.8358228
• Log P: 3.457924
• 摩尔折射率: 119.5342 cm^3
• 极化性: 40.709717 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: 3.47
• LOG S: -6.25
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4