1-(1-ethyl-1H-pyrazole-5-carbonyl)-4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 721735
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(C(=O)N2CCC(c3c(c4cc(F)ccc4)cn[nH]3)CC2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C20H22FN5O/c1-2-26-18(6-9-23-26)20(27)25-10-7-14(8-11-25)19-17(13-22-24-19)15-4-3-5-16(21)12-15/h3-6,9,12-14H,2,7-8,10-11H2,1H3,(H,22,24)
• InChIKey: OSCQMGDCQZIWCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-pyrazole-5-carbonyl)-4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-(2-ethylpyrazole-3-carbonyl)-4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 13.982627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1831756
• LogD (pH = 7.4): 2.1832542
• Log P: 2.1832552
• 摩尔折射率: 114.2394 cm^3
• 极化性: 39.0626 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.02
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4