3-(1-cyclohexyl-1H-pyrazol-5-yl)-1-methyl-1-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}urea

• ChemBase编号: 329852
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(NC(=O)N(Cc2cc(no2)c2cnccc2)C)n(ncc1)C1CCCCC1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1cccnc1)C)Nc1ccnn1C1CCCCC1
• InChI: InChI=1S/C20H24N6O2/c1-25(14-17-12-18(24-28-17)15-6-5-10-21-13-15)20(27)23-19-9-11-22-26(19)16-7-3-2-4-8-16/h5-6,9-13,16H,2-4,7-8,14H2,1H3,(H,23,27)
• InChIKey: UAWYISGLONUXGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclohexyl-1H-pyrazol-5-yl)-1-methyl-1-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}urea
• IUPAC传统名: 3-(2-cyclohexylpyrazol-3-yl)-1-methyl-1-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}urea
• 别名: N'-(1-cyclohexyl-1H-pyrazol-5-yl)-N-methyl-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.203659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4495308
• LogD (pH = 7.4): 2.4653997
• Log P: 2.4656072
• 摩尔折射率: 117.1014 cm^3
• 极化性: 40.870663 Å^3
• 极化表面积: 89.08 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: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.32
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5