1-[2-(3-chlorophenoxy)ethyl]-1-methyl-3-[1-(2-methylpropyl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 557484
• 分子式: C17H23ClN4O2
• 平均质量: 350.84312
• 单一同位素质量: 350.15095368
• SMILES: c1(NC(=O)N(CCOc2cc(Cl)ccc2)C)n(ncc1)CC(C)C
• Canonical SMILES: CC(Cn1nccc1NC(=O)N(CCOc1cccc(c1)Cl)C)C
• InChI: InChI=1S/C17H23ClN4O2/c1-13(2)12-22-16(7-8-19-22)20-17(23)21(3)9-10-24-15-6-4-5-14(18)11-15/h4-8,11,13H,9-10,12H2,1-3H3,(H,20,23)
• InChIKey: FCZJXSSNHUOHNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-chlorophenoxy)ethyl]-1-methyl-3-[1-(2-methylpropyl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[2-(3-chlorophenoxy)ethyl]-1-methyl-3-[2-(2-methylpropyl)pyrazol-3-yl]urea
• 别名: N-[2-(3-chlorophenoxy)ethyl]-N'-(1-isobutyl-1H-pyrazol-5-yl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.245277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3342452
• LogD (pH = 7.4): 3.3343098
• Log P: 3.3343112
• 摩尔折射率: 106.649 cm^3
• 极化性: 36.28817 Å^3
• 极化表面积: 59.39 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: 3.76
• LOG S: -4.97
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7