1-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-2,2-dimethylpropan-1-one

• ChemBase编号: 782068
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CCN(C(=O)C(C)(C)C)CC1
• Canonical SMILES: O=C(C(C)(C)C)N1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C19H25FN4O/c1-19(2,3)18(25)24-10-8-23(9-11-24)13-15-12-21-22-17(15)14-4-6-16(20)7-5-14/h4-7,12H,8-11,13H2,1-3H3,(H,21,22)
• InChIKey: VDEQXXFZRWWUHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-2,2-dimethylpropan-1-one
• 别名: 1-(2,2-dimethylpropanoyl)-4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazine

理论计算性质

JChem

• Acid pKa: 14.501372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0763469
• LogD (pH = 7.4): 3.1947935
• Log P: 3.2681546
• 摩尔折射率: 97.2924 cm^3
• 极化性: 38.147984 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.1
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4