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

• ChemBase编号: 645792
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN1CCN(Cc2ncccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H24FN5O/c1-28-18-5-6-19(20(22)12-18)21-16(13-24-25-21)14-26-8-10-27(11-9-26)15-17-4-2-3-7-23-17/h2-7,12-13H,8-11,14-15H2,1H3,(H,24,25)
• InChIKey: VOOKUBVKDKCXFG-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-(pyridin-2-ylmethyl)piperazine
• IUPAC传统名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-2-ylmethyl)piperazine
• 别名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(2-pyridinylmethyl)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): 0.83441633
• LogD (pH = 7.4): 2.4036794
• Log P: 2.6723251
• 摩尔折射率: 107.7155 cm^3
• 极化性: 42.319626 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: 2.83
• LOG S: -2.26
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 5