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

• ChemBase编号: 390268
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N1CCN(c2ccncc2)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C20H20FN5O2/c21-17-3-1-2-4-19(17)28-14-15-13-18(24-23-15)20(27)26-11-9-25(10-12-26)16-5-7-22-8-6-16/h1-8,13H,9-12,14H2,(H,23,24)
• InChIKey: RMOKCEAPPQJHCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.098985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1284018
• LogD (pH = 7.4): 1.2758422
• Log P: 1.9234895
• 摩尔折射率: 103.8066 cm^3
• 极化性: 38.26394 Å^3
• 极化表面积: 74.35 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: 1.5
• LOG S: -4.99
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5