3-(2-fluorophenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 765416
• 分子式: C16H16FN5O2
• 平均质量: 329.3289432
• 单一同位素质量: 329.128803
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C16H16FN5O2/c1-24-9-11-6-10(19-20-11)8-18-16(23)15-7-14(21-22-15)12-4-2-3-5-13(12)17/h2-7H,8-9H2,1H3,(H,18,23)(H,19,20)(H,21,22)
• InChIKey: IDUCLPJRVAUXTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-fluorophenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(2-fluorophenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.069728
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3532723
• LogD (pH = 7.4): 1.344465
• Log P: 1.3534318
• 摩尔折射率: 87.801 cm^3
• 极化性: 33.230618 Å^3
• 极化表面积: 95.69 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: 4
• 质子供体: 3
• Log P: 0.77
• LOG S: -2.26
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 6