1-ethyl-4-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperazin-2-one

• ChemBase编号: 837231
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: N1(C(=O)c2n[nH]c(c2)COc2cc(F)ccc2)C(C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN(C(C1=O)C)C(=O)c1n[nH]c(c1)COc1cccc(c1)F
• InChI: InChI=1S/C18H21FN4O3/c1-3-22-7-8-23(12(2)17(22)24)18(25)16-10-14(20-21-16)11-26-15-6-4-5-13(19)9-15/h4-6,9-10,12H,3,7-8,11H2,1-2H3,(H,20,21)
• InChIKey: UGFOXIHMLQXMHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.068191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4632049
• LogD (pH = 7.4): 1.462309
• Log P: 1.4632175
• 摩尔折射率: 94.3886 cm^3
• 极化性: 35.216305 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.11
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5