4-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-3-(2-hydroxyethyl)piperazin-2-one

• ChemBase编号: 408811
• 分子式: C17H19FN4O4
• 平均质量: 362.3555632
• 单一同位素质量: 362.13903333
• SMILES: c1(C(=O)N2C(C(=O)NCC2)CCO)n[nH]c(c1)COc1c(F)cccc1
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C17H19FN4O4/c18-12-3-1-2-4-15(12)26-10-11-9-13(21-20-11)17(25)22-7-6-19-16(24)14(22)5-8-23/h1-4,9,14,23H,5-8,10H2,(H,19,24)(H,20,21)
• InChIKey: UYMZFIOJWSUJFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-3-(2-hydroxyethyl)piperazin-2-one
• IUPAC传统名: 4-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-3-(2-hydroxyethyl)piperazin-2-one
• 别名: 4-({5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-3-(2-hydroxyethyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 10.067537
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.10422936
• LogD (pH = 7.4): -0.10512662
• Log P: -0.104216695
• 摩尔折射率: 91.1524 cm^3
• 极化性: 34.06889 Å^3
• 极化表面积: 107.55 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: 3
• Log P: -2.6
• LOG S: -0.93
• 极化表面积: 107.55 Å^2
• 可自由旋转的化学键: 6