3-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)-1-[2-(pyridin-3-yl)ethyl]urea

• ChemBase编号: 620151
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(n(nc(c1)C)C1CCCCC1)NC(=O)NCCc1cnccc1
• Canonical SMILES: O=C(Nc1cc(nn1C1CCCCC1)C)NCCc1cccnc1
• InChI: InChI=1S/C18H25N5O/c1-14-12-17(23(22-14)16-7-3-2-4-8-16)21-18(24)20-11-9-15-6-5-10-19-13-15/h5-6,10,12-13,16H,2-4,7-9,11H2,1H3,(H2,20,21,24)
• InChIKey: DJXUQMAOVQWGCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.303541
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.252945
• LogD (pH = 7.4): 2.343028
• Log P: 2.3443403
• 摩尔折射率: 105.4675 cm^3
• 极化性: 35.692406 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -2.81
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5