1-(2-chloro-6-methylphenyl)-3-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea

• ChemBase编号: 741210
• 分子式: C15H19ClN4O2
• 平均质量: 322.78996
• 单一同位素质量: 322.11965355
• SMILES: c1(n(ncc1)C)C(NC(=O)Nc1c(Cl)cccc1C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C15H19ClN4O2/c1-10-5-4-6-11(16)14(10)19-15(21)18-12(9-22-3)13-7-8-17-20(13)2/h4-8,12H,9H2,1-3H3,(H2,18,19,21)
• InChIKey: OAGVCRWYXCTMGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-6-methylphenyl)-3-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea
• IUPAC传统名: 1-(2-chloro-6-methylphenyl)-3-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]urea
• 别名: N-(2-chloro-6-methylphenyl)-N'-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.223046
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.303578
• LogD (pH = 7.4): 2.3036711
• Log P: 2.3036788
• 摩尔折射率: 98.4476 cm^3
• 极化性: 32.566704 Å^3
• 极化表面积: 68.18 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: 1.93
• LOG S: -3.2
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5