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

• ChemBase编号: 458706
• 分子式: C20H22FN5O2
• 平均质量: 383.4193832
• 单一同位素质量: 383.17575319
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)NCc1cc(no1)c1ccc(cc1)F
• Canonical SMILES: O=C(Nc1c(C)cnn1C(C1CC1)C)NCc1onc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C20H22FN5O2/c1-12-10-23-26(13(2)14-3-4-14)19(12)24-20(27)22-11-17-9-18(25-28-17)15-5-7-16(21)8-6-15/h5-10,13-14H,3-4,11H2,1-2H3,(H2,22,24,27)
• InChIKey: QRCUMJJJDNMRHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.842532
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.513556
• LogD (pH = 7.4): 3.513608
• Log P: 3.5136087
• 摩尔折射率: 114.9658 cm^3
• 极化性: 39.51876 Å^3
• 极化表面积: 84.98 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: 2
• Log P: 2.61
• LOG S: -4.22
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 6