{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-methoxy-1-(pyridin-2-yl)ethyl]methylamine

• ChemBase编号: 395043
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(c1ccccn1)N(Cc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C19H21FN4O/c1-24(18(13-25-2)17-5-3-4-10-21-17)12-15-11-22-23-19(15)14-6-8-16(20)9-7-14/h3-11,18H,12-13H2,1-2H3,(H,22,23)
• InChIKey: OXYSGOMVHIZYNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-methoxy-1-(pyridin-2-yl)ethyl]methylamine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-methoxy-1-(pyridin-2-yl)ethyl]methylamine
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-methoxy-N-methyl-1-pyridin-2-ylethanamine

理论计算性质

JChem

• Acid pKa: 14.5012665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.656245
• LogD (pH = 7.4): 3.0074203
• Log P: 3.1478577
• 摩尔折射率: 95.991 cm^3
• 极化性: 37.847668 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -1.22
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7