{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(5-methylpyrazin-2-yl)methyl]amine

• ChemBase编号: 478691
• 分子式: C16H16FN5
• 平均质量: 297.3301432
• 单一同位素质量: 297.13897376
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCc1ncc(nc1)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCc1cnc(cn1)C
• InChI: InChI=1S/C16H16FN5/c1-11-6-20-15(10-19-11)9-18-7-13-8-21-22-16(13)12-2-4-14(17)5-3-12/h2-6,8,10,18H,7,9H2,1H3,(H,21,22)
• InChIKey: BPAYDTMDMUCMLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(5-methylpyrazin-2-yl)methyl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(5-methylpyrazin-2-yl)methyl]amine
• 别名: 1-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(5-methylpyrazin-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.503491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46692142
• LogD (pH = 7.4): 1.1597795
• Log P: 1.5135266
• 摩尔折射率: 82.3421 cm^3
• 极化性: 32.499756 Å^3
• 极化表面积: 66.49 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: 0.8
• LOG S: -1.04
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5