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

• ChemBase编号: 490980
• 分子式: C20H19FN4O3
• 平均质量: 382.3882632
• 单一同位素质量: 382.14411871
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCC1ON=C(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1=NOC(C1)CNC(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C20H19FN4O3/c1-12-5-6-19(27-12)17-10-18(24-23-17)20(26)22-11-16-9-15(25-28-16)8-13-3-2-4-14(21)7-13/h2-7,10,16H,8-9,11H2,1H3,(H,22,26)(H,23,24)
• InChIKey: MBMJLCADOHWBIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{[3-(3-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.694087
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8602266
• LogD (pH = 7.4): 2.8409748
• Log P: 2.8619769
• 摩尔折射率: 101.1814 cm^3
• 极化性: 38.74918 Å^3
• 极化表面积: 92.51 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: 5
• 质子供体: 2
• Log P: 4.29
• LOG S: -6.33
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6