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

• ChemBase编号: 536805
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: c1(c(c(nn1C)CC)C)NC(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1n(C)nc(c1C)CC
• InChI: InChI=1S/C15H24N6O2/c1-6-11-10(2)14(21(4)19-11)18-15(22)17-12(9-23-5)13-7-8-16-20(13)3/h7-8,12H,6,9H2,1-5H3,(H2,17,18,22)
• InChIKey: JFKJCBCIAWVQEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8749695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.04819
• LogD (pH = 7.4): 1.0486846
• Log P: 1.048691
• 摩尔折射率: 111.0179 cm^3
• 极化性: 32.868145 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: 1.03
• LOG S: -2.42
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 6