{1-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol

• ChemBase编号: 374920
• 分子式: C16H16FN3O3
• 平均质量: 317.3149432
• 单一同位素质量: 317.11756961
• SMILES: c1(C(=O)N2C(C=CC2)CO)n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: OCC1C=CCN1C(=O)c1n[nH]c(c1)COc1cccc(c1)F
• InChI: InChI=1S/C16H16FN3O3/c17-11-3-1-5-14(7-11)23-10-12-8-15(19-18-12)16(22)20-6-2-4-13(20)9-21/h1-5,7-8,13,21H,6,9-10H2,(H,18,19)
• InChIKey: OSLQKLRZXDBTEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol
• IUPAC传统名: {1-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-2,5-dihydropyrrol-2-yl}methanol
• 别名: [1-({5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-2,5-dihydro-1H-pyrrol-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 10.066916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3161206
• LogD (pH = 7.4): 1.315222
• Log P: 1.3161333
• 摩尔折射率: 83.727 cm^3
• 极化性: 30.692652 Å^3
• 极化表面积: 78.45 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: 2
• Log P: -0.71
• LOG S: -2.22
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5