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

• ChemBase编号: 371660
• 分子式: C18H20FN5
• 平均质量: 325.3833032
• 单一同位素质量: 325.17027389
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(C(Cc1nccnc1)C)C
• Canonical SMILES: CN(C(Cc1cnccn1)C)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C18H20FN5/c1-13(9-17-11-20-7-8-21-17)24(2)12-15-10-22-23-18(15)14-3-5-16(19)6-4-14/h3-8,10-11,13H,9,12H2,1-2H3,(H,22,23)
• InChIKey: BPIPYRAGBZUKCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7730463
• LogD (pH = 7.4): 0.8286886
• Log P: 2.418792
• 摩尔折射率: 92.1635 cm^3
• 极化性: 36.187355 Å^3
• 极化表面积: 57.7 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: 1.87
• LOG S: -2.16
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6