3-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-1-[(4-methoxypyridin-2-yl)methyl]urea

• ChemBase编号: 858915
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(n(nc(c1)C)C1CCCCC1)NC(=O)NCc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CNC(=O)Nc1cc(nn1C1CCCCC1)C
• InChI: InChI=1S/C18H25N5O2/c1-13-10-17(23(22-13)15-6-4-3-5-7-15)21-18(24)20-12-14-11-16(25-2)8-9-19-14/h8-11,15H,3-7,12H2,1-2H3,(H2,20,21,24)
• InChIKey: UWEWWGQINIUJCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-1-[(4-methoxypyridin-2-yl)methyl]urea
• IUPAC传统名: 3-(2-cyclohexyl-5-methylpyrazol-3-yl)-1-[(4-methoxypyridin-2-yl)methyl]urea
• 别名: N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-N'-[(4-methoxypyridin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.278368
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.667759
• LogD (pH = 7.4): 1.9735605
• Log P: 1.9794798
• 摩尔折射率: 106.6535 cm^3
• 极化性: 36.380386 Å^3
• 极化表面积: 81.07 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: 2
• Log P: 2.81
• LOG S: -4.1
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5