2-[1-(furan-2-ylmethyl)-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 455822
• 分子式: C16H19F3N4O3
• 平均质量: 372.3422696
• 单一同位素质量: 372.14092515
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC(N(Cc2occc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N4O3/c17-16(18,19)14-8-13(20-21-14)15(25)23-5-4-22(11(9-23)3-6-24)10-12-2-1-7-26-12/h1-2,7-8,11,24H,3-6,9-10H2,(H,20,21)
• InChIKey: FVHNFTYTQIBMPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-2-ylmethyl)-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(furan-2-ylmethyl)-4-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperazin-2-yl]ethanol
• 别名: 2-(1-(2-furylmethyl)-4-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperazin-2-yl)ethanol

理论计算性质

JChem

• Acid pKa: 8.341575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.102018505
• LogD (pH = 7.4): 0.7357862
• Log P: 0.7105546
• 摩尔折射率: 87.9779 cm^3
• 极化性: 32.073982 Å^3
• 极化表面积: 85.6 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: 5
• 质子供体: 2
• Log P: -0.11
• LOG S: -3.13
• 极化表面积: 85.6 Å^2
• 可自由旋转的化学键: 6