3-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-1-[3-(1H-imidazol-1-yl)propyl]urea

• ChemBase编号: 842805
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: c1(c(c(nn1C)C)CC)NC(=O)NCCCn1cncc1
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)NCCCn1cncc1)C
• InChI: InChI=1S/C14H22N6O/c1-4-12-11(2)18-19(3)13(12)17-14(21)16-6-5-8-20-9-7-15-10-20/h7,9-10H,4-6,8H2,1-3H3,(H2,16,17,21)
• InChIKey: NAIUIKYWZGAVNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.870395
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.14115798
• LogD (pH = 7.4): 0.605813
• Log P: 0.67448467
• 摩尔折射率: 93.6907 cm^3
• 极化性: 30.398264 Å^3
• 极化表面积: 76.77 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: 3
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.41
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6