1-cyclohexyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(1,3-oxazol-5-yl)phenyl]urea

• ChemBase编号: 403679
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C(=O)(N(Cc1cn(nc1)C)C1CCCCC1)Nc1cc(c2ocnc2)ccc1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cnn(c1)C)Nc1cccc(c1)c1cnco1
• InChI: InChI=1S/C21H25N5O2/c1-25-13-16(11-23-25)14-26(19-8-3-2-4-9-19)21(27)24-18-7-5-6-17(10-18)20-12-22-15-28-20/h5-7,10-13,15,19H,2-4,8-9,14H2,1H3,(H,24,27)
• InChIKey: AZIUCVPPTOMFCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(1,3-oxazol-5-yl)phenyl]urea
• IUPAC传统名: 1-cyclohexyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[3-(1,3-oxazol-5-yl)phenyl]urea
• 别名: N-cyclohexyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N'-[3-(1,3-oxazol-5-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.113299
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7853982
• LogD (pH = 7.4): 2.7854824
• Log P: 2.7854843
• 摩尔折射率: 119.6444 cm^3
• 极化性: 41.75495 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.02
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5