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

• ChemBase编号: 746480
• 分子式: C20H24FN5OS
• 平均质量: 401.5008632
• 单一同位素质量: 401.16855963
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C20H24FN5OS/c1-14-23-16(13-28-14)12-26-7-5-25(6-8-26)11-15-10-22-24-20(15)18-4-3-17(27-2)9-19(18)21/h3-4,9-10,13H,5-8,11-12H2,1-2H3,(H,22,24)
• InChIKey: ONUIORYQICZNMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.208095
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9702184
• LogD (pH = 7.4): 2.4597657
• Log P: 2.671855
• 摩尔折射率: 109.5215 cm^3
• 极化性: 42.755894 Å^3
• 极化表面积: 57.28 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: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -2.63
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 5