3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea

• ChemBase编号: 387885
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1c(C)nn(c1C)CC
• InChI: InChI=1S/C15H24N6O2/c1-6-21-11(3)14(10(2)19-21)18-15(22)17-12(9-23-5)13-7-8-16-20(13)4/h7-8,12H,6,9H2,1-5H3,(H2,17,18,22)
• InChIKey: IRZCQDNVHAQWHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea
• IUPAC传统名: 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]urea
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N'-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.36552
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.30102304
• LogD (pH = 7.4): 0.30175745
• Log P: 0.30181208
• 摩尔折射率: 111.9948 cm^3
• 极化性: 32.866253 Å^3
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.22
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 6