{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(6-methoxypyridin-3-yl)methyl]methylamine

• ChemBase编号: 863674
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(Cc1cnc(cc1)OC)C
• Canonical SMILES: COc1ccc(cn1)CN(Cc1cn[nH]c1c1ccc(cc1)F)C
• InChI: InChI=1S/C18H19FN4O/c1-23(11-13-3-8-17(24-2)20-9-13)12-15-10-21-22-18(15)14-4-6-16(19)7-5-14/h3-10H,11-12H2,1-2H3,(H,21,22)
• InChIKey: TXJSZQIAVDXBTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(6-methoxypyridin-3-yl)methyl]methylamine
• IUPAC传统名: {[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}[(6-methoxypyridin-3-yl)methyl]methylamine
• 别名: 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(6-methoxypyridin-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 11.594222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6576466
• LogD (pH = 7.4): 2.3725114
• Log P: 2.8723419
• 摩尔折射率: 92.7506 cm^3
• 极化性: 35.985268 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 3.15
• LOG S: -3.26
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6