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

• ChemBase编号: 572583
• 分子式: C23H28F3N5
• 平均质量: 431.4971296
• 单一同位素质量: 431.22968058
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(c2c(c3cc(C(F)(F)F)ccc3)cn[nH]2)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C23H28F3N5/c1-4-31-16(3)21(15(2)29-31)14-30-10-6-8-18(13-30)22-20(12-27-28-22)17-7-5-9-19(11-17)23(24,25)26/h5,7,9,11-12,18H,4,6,8,10,13-14H2,1-3H3,(H,27,28)
• InChIKey: NUTLXFAIPGMDQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidine
• IUPAC传统名: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-{4-[3-(trifluoromethyl)phenyl]-2H-pyrazol-3-yl}piperidine
• 别名: 1-[(1-ethyl-3,5-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: 14.354683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.72824854
• LogD (pH = 7.4): 2.2231858
• Log P: 4.014293
• 摩尔折射率: 129.4325 cm^3
• 极化性: 44.300556 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 4.22
• LOG S: -7.05
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4