N-[(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 369436
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CC(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1CCN(C1)Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C17H21FN4O/c1-13(23)19-10-14-5-8-21(11-14)12-15-9-16(18)3-4-17(15)22-7-2-6-20-22/h2-4,6-7,9,14H,5,8,10-12H2,1H3,(H,19,23)
• InChIKey: RASURFVLKNLDPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide
• 别名: N-({1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]pyrrolidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.97228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5934343
• LogD (pH = 7.4): 0.16708373
• Log P: 1.2307762
• 摩尔折射率: 88.1226 cm^3
• 极化性: 33.794327 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.16
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5