1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 779278
• 分子式: C20H23FN6O2
• 平均质量: 398.4340232
• 单一同位素质量: 398.18665223
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H23FN6O2/c1-25-7-6-22-19(25)13-26-8-10-27(11-9-26)20(28)17-12-15(23-24-17)14-29-18-5-3-2-4-16(18)21/h2-7,12H,8-11,13-14H2,1H3,(H,23,24)
• InChIKey: QLJZRKIARSDOOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-({5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• Acid pKa: 10.081421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7506245
• LogD (pH = 7.4): 1.3202027
• Log P: 1.3407427
• 摩尔折射率: 107.2561 cm^3
• 极化性: 39.97982 Å^3
• 极化表面积: 79.28 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: 6
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.58
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 6