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

• ChemBase编号: 846342
• 分子式: C18H19FN6O2
• 平均质量: 370.3808632
• 单一同位素质量: 370.1553521
• SMILES: n1c(noc1CCNC(=O)Nc1cn(nc1)Cc1cc(F)ccc1)C1CC1
• Canonical SMILES: O=C(Nc1cnn(c1)Cc1cccc(c1)F)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C18H19FN6O2/c19-14-3-1-2-12(8-14)10-25-11-15(9-21-25)22-18(26)20-7-6-16-23-17(24-27-16)13-4-5-13/h1-3,8-9,11,13H,4-7,10H2,(H2,20,22,26)
• InChIKey: YSRQGOMUHCLQNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.410462
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6145682
• LogD (pH = 7.4): 2.6145456
• Log P: 2.6145868
• 摩尔折射率: 109.5055 cm^3
• 极化性: 35.550713 Å^3
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.75
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 7