3-(3-fluorophenyl)-4-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperazin-2-one

• ChemBase编号: 647033
• 分子式: C19H17FN4O3
• 平均质量: 368.3616832
• 单一同位素质量: 368.12846864
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C19H17FN4O3/c20-14-4-1-3-13(11-14)17-18(25)21-8-10-24(17)19(26)16-6-5-15(27-16)12-23-9-2-7-22-23/h1-7,9,11,17H,8,10,12H2,(H,21,25)
• InChIKey: KAVHUISQESMJDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]piperazin-2-one
• 别名: 3-(3-fluorophenyl)-4-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]piperazin-2-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.97
• 极化表面积: 80.37 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.613337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2060242
• LogD (pH = 7.4): 1.2061385
• Log P: 1.2061423
• 摩尔折射率: 106.123 cm^3
• 极化性: 35.400772 Å^3
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4