3-butyl-4-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperazin-2-one

• ChemBase编号: 374053
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: n1(ncc(c1)CN1C(C(=O)N(CC1)C)CCCC)c1cc(F)ccc1
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C19H25FN4O/c1-3-4-8-18-19(25)22(2)9-10-23(18)13-15-12-21-24(14-15)17-7-5-6-16(20)11-17/h5-7,11-12,14,18H,3-4,8-10,13H2,1-2H3
• InChIKey: WSPFYZRAWLEXSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-1-methylpiperazin-2-one
• 别名: 3-butyl-4-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0774086
• LogD (pH = 7.4): 3.0245025
• Log P: 3.0704548
• 摩尔折射率: 97.1299 cm^3
• 极化性: 37.4752 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.16
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6