2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 555635
• 分子式: C16H19FN4O
• 平均质量: 302.3466632
• 单一同位素质量: 302.15428947
• SMILES: N1(C(c2ccc(cc2)F)CCC1)CC(=O)Nc1cn(nc1)C
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCCC1c1ccc(cc1)F
• InChI: InChI=1S/C16H19FN4O/c1-20-10-14(9-18-20)19-16(22)11-21-8-2-3-15(21)12-4-6-13(17)7-5-12/h4-7,9-10,15H,2-3,8,11H2,1H3,(H,19,22)
• InChIKey: KVASJNSWAQTTFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
• 别名: 2-[2-(4-fluorophenyl)-1-pyrrolidinyl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.434461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6355814
• LogD (pH = 7.4): 1.7834307
• Log P: 1.8630543
• 摩尔折射率: 95.2936 cm^3
• 极化性: 31.208397 Å^3
• 极化表面积: 50.16 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: 1.98
• LOG S: -3.1
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4