1-ethyl-3-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-1-[2-(1H-pyrazol-1-yl)ethyl]urea

• ChemBase编号: 491714
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: c1(n(ncc1)C(C(C)C)C)NC(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccnn1C(C(C)C)C)CCn1cccn1
• InChI: InChI=1S/C16H26N6O/c1-5-20(11-12-21-10-6-8-17-21)16(23)19-15-7-9-18-22(15)14(4)13(2)3/h6-10,13-14H,5,11-12H2,1-4H3,(H,19,23)
• InChIKey: SMJMEJWYZJSDJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-1-[2-(1H-pyrazol-1-yl)ethyl]urea
• IUPAC传统名: 1-ethyl-3-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-1-[2-(pyrazol-1-yl)ethyl]urea
• 别名: N'-[1-(1,2-dimethylpropyl)-1H-pyrazol-5-yl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.211639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0889862
• LogD (pH = 7.4): 2.0891778
• Log P: 2.089181
• 摩尔折射率: 113.4518 cm^3
• 极化性: 34.21897 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.36
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7