N1-{4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}pentane-1,5-diamine

• ChemBase编号: 336798
• 分子式: C18H21FN6
• 平均质量: 340.3979432
• 单一同位素质量: 340.18117292
• SMILES: c1(cn(nc1)c1ccc(cc1)F)c1nc(ncc1)NCCCCCN
• Canonical SMILES: NCCCCCNc1nccc(n1)c1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C18H21FN6/c19-15-4-6-16(7-5-15)25-13-14(12-23-25)17-8-11-22-18(24-17)21-10-3-1-2-9-20/h4-8,11-13H,1-3,9-10,20H2,(H,21,22,24)
• InChIKey: TWWWNDYSZZPBJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-{4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}pentane-1,5-diamine
• IUPAC传统名: N1-{4-[1-(4-fluorophenyl)pyrazol-4-yl]pyrimidin-2-yl}pentane-1,5-diamine
• 别名: N-{4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}pentane-1,5-diamine

理论计算性质

JChem

• Acid pKa: 15.73542
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.33851027
• LogD (pH = 7.4): 0.08357682
• Log P: 2.687803
• 摩尔折射率: 98.2652 cm^3
• 极化性: 38.09882 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.3
• LOG S: -3.49
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 8