1-[(2-methyl-1H-imidazol-4-yl)methyl]-3-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidine

• ChemBase编号: 651409
• 分子式: C20H22F3N5
• 平均质量: 389.4173896
• 单一同位素质量: 389.18273039
• SMILES: c1(c(C2CN(Cc3nc([nH]c3)C)CCC2)[nH]nc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1[nH]cc(n1)CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H22F3N5/c1-13-24-9-17(26-13)12-28-7-3-5-15(11-28)19-18(10-25-27-19)14-4-2-6-16(8-14)20(21,22)23/h2,4,6,8-10,15H,3,5,7,11-12H2,1H3,(H,24,26)(H,25,27)
• InChIKey: OOSMGYWMWZXNLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.392447
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4199546
• LogD (pH = 7.4): 2.0754879
• Log P: 2.9847603
• 摩尔折射率: 102.9126 cm^3
• 极化性: 38.964607 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 3.24
• LOG S: -5.77
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4