3-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea

• ChemBase编号: 440074
• 分子式: C18H21FN6O2
• 平均质量: 372.3967432
• 单一同位素质量: 372.17100216
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)NC(c1nc(no1)C)CC
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)Nc1c(C)cnn1Cc1cccc(c1)F
• InChI: InChI=1S/C18H21FN6O2/c1-4-15(17-21-12(3)24-27-17)22-18(26)23-16-11(2)9-20-25(16)10-13-6-5-7-14(19)8-13/h5-9,15H,4,10H2,1-3H3,(H2,22,23,26)
• InChIKey: SNJNPICXVJVPDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea
• IUPAC传统名: 3-{2-[(3-fluorophenyl)methyl]-4-methylpyrazol-3-yl}-1-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea
• 别名: N-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]-N'-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea

理论计算性质

JChem

• 极化性: 36.187336 Å^3
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.805776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2010465
• LogD (pH = 7.4): 3.2010963
• Log P: 3.2010972
• 摩尔折射率: 110.7193 cm^3

Provided by Chembridge

• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.99