N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 680053
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: n1(C(C(=O)NCC2(c3ccc(cc3)F)CCCC2)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCC1(CCCC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O/c1-2-17(23-13-5-12-22-23)18(24)21-14-19(10-3-4-11-19)15-6-8-16(20)9-7-15/h5-9,12-13,17H,2-4,10-11,14H2,1H3,(H,21,24)
• InChIKey: ZVFRCWDHARWYJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-2-(pyrazol-1-yl)butanamide
• 别名: N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.638135
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7112262
• LogD (pH = 7.4): 3.7113292
• Log P: 3.7113307
• 摩尔折射率: 102.6363 cm^3
• 极化性: 35.279446 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.63
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6