N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 450470
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: n1(ncc(c1)CNC(=O)C(N1CCCC1)c1cnccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CNC(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C21H22FN5O/c22-18-6-3-7-19(11-18)27-15-16(13-25-27)12-24-21(28)20(26-9-1-2-10-26)17-5-4-8-23-14-17/h3-8,11,13-15,20H,1-2,9-10,12H2,(H,24,28)
• InChIKey: BJVYBUSXGZCWFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.27753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54434866
• LogD (pH = 7.4): 1.9816433
• Log P: 2.1624343
• 摩尔折射率: 105.7243 cm^3
• 极化性: 40.642498 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.03
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6