5-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidine-1-carbonyl)-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 487040
• 分子式: C20H24F3N5O2
• 平均质量: 423.4320696
• 单一同位素质量: 423.18820969
• SMILES: c1(C(=O)N2CC(N3CCN(c4cc(C(F)(F)F)ccc4)CC3)CCC2)cc(=O)[nH][nH]1
• Canonical SMILES: O=C(c1[nH][nH]c(=O)c1)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H24F3N5O2/c21-20(22,23)14-3-1-4-15(11-14)26-7-9-27(10-8-26)16-5-2-6-28(13-16)19(30)17-12-18(29)25-24-17/h1,3-4,11-12,16H,2,5-10,13H2,(H2,24,25,29)
• InChIKey: XOINFNRUXFMKEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidine-1-carbonyl)-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidine-1-carbonyl)-1,2-dihydropyrazol-3-one
• 别名: 5-[(3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1-piperidinyl)carbonyl]-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 4.944054
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.12655042
• LogD (pH = 7.4): 0.1533066
• Log P: -0.047943
• 摩尔折射率: 118.3151 cm^3
• 极化性: 39.20465 Å^3
• 极化表面积: 67.92 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: 2
• Log P: 1.99
• LOG S: -3.99
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4