N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}cyclopentanamine

• ChemBase编号: 840894
• 分子式: C17H22FN3
• 平均质量: 287.3750832
• 单一同位素质量: 287.17977594
• SMILES: n1(c(c(cn1)C(NC1CCCC1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NC1CCCC1)C
• InChI: InChI=1S/C17H22FN3/c1-12(20-15-7-3-4-8-15)17-11-19-21(13(17)2)16-9-5-6-14(18)10-16/h5-6,9-12,15,20H,3-4,7-8H2,1-2H3
• InChIKey: QBJWULMNAQZJBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}cyclopentanamine
• IUPAC传统名: N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}cyclopentanamine
• 别名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}cyclopentanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5521597
• LogD (pH = 7.4): 1.614928
• Log P: 3.7309532
• 摩尔折射率: 83.8658 cm^3
• 极化性: 32.505287 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.91
• LOG S: -4.35
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4