(2S)-1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-2-(propan-2-yl)piperazine

• ChemBase编号: 609384
• 分子式: C19H27FN4O
• 平均质量: 346.4422832
• 单一同位素质量: 346.21688972
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN1[C@H](CN(CC1)C)C(C)C
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN1CCN(C[C@@H]1C(C)C)C
• InChI: InChI=1S/C19H27FN4O/c1-13(2)18-12-23(3)7-8-24(18)11-14-10-21-22-19(14)16-6-5-15(25-4)9-17(16)20/h5-6,9-10,13,18H,7-8,11-12H2,1-4H3,(H,21,22)/t18-/m1/s1
• InChIKey: IBBHDIMAOZJZFV-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-2-(propan-2-yl)piperazine
• IUPAC传统名: (2S)-1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-isopropyl-4-methylpiperazine
• 别名: (2S)-1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-isopropyl-4-methylpiperazine

理论计算性质

JChem

• Acid pKa: 14.207988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24907231
• LogD (pH = 7.4): 1.8954841
• Log P: 3.3881228
• 摩尔折射率: 99.1964 cm^3
• 极化性: 39.152008 Å^3
• 极化表面积: 44.39 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: 3.93
• LOG S: -1.98
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 3