1-[(4-fluorophenyl)methyl]-4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazin-2-one

• ChemBase编号: 497923
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(C(=O)N2CC(=O)N(Cc3ccc(F)cc3)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4O2/c1-3-8-24-14(2)17(11-21-24)19(26)23-10-9-22(18(25)13-23)12-15-4-6-16(20)7-5-15/h4-7,11H,3,8-10,12-13H2,1-2H3
• InChIKey: AAMBTNLOSRDTNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-(5-methyl-1-propylpyrazole-4-carbonyl)piperazin-2-one
• 别名: 1-(4-fluorobenzyl)-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.40414
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5919892
• LogD (pH = 7.4): 1.5920323
• Log P: 1.5920329
• 摩尔折射率: 108.8157 cm^3
• 极化性: 36.17235 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.73
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5