N-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-4-yl}-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 423462
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: C(=O)(N1C(c2onc(c2)C)CCC1)Nc1cn(nc1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cn1ncc(c1)NC(=O)N1CCCC1c1onc(c1)C
• InChI: InChI=1S/C19H20FN5O2/c1-13-8-18(27-23-13)17-6-3-7-25(17)19(26)22-16-10-21-24(12-16)11-14-4-2-5-15(20)9-14/h2,4-5,8-10,12,17H,3,6-7,11H2,1H3,(H,22,26)
• InChIKey: NKXHDFWEDATAIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-4-yl}-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]pyrazol-4-yl}-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-1H-pyrazol-4-yl]-2-(3-methylisoxazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.269918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2257292
• LogD (pH = 7.4): 2.2256963
• Log P: 2.2257524
• 摩尔折射率: 110.8583 cm^3
• 极化性: 36.37623 Å^3
• 极化表面积: 76.19 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: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.0
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4