3-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(2,6-dimethoxypyridin-3-yl)urea

• ChemBase编号: 603321
• 分子式: C15H20ClN5O3
• 平均质量: 353.804
• 单一同位素质量: 353.12546721
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)Nc1c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1NC(=O)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C15H20ClN5O3/c1-9-13(16)10(2)21(20-9)8-7-17-15(22)18-11-5-6-12(23-3)19-14(11)24-4/h5-6H,7-8H2,1-4H3,(H2,17,18,22)
• InChIKey: AWRSMICCONHSID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(2,6-dimethoxypyridin-3-yl)urea
• IUPAC传统名: 3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1-(2,6-dimethoxypyridin-3-yl)urea
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N'-(2,6-dimethoxypyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.392451
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9210002
• LogD (pH = 7.4): 1.9214951
• Log P: 1.921544
• 摩尔折射率: 103.4293 cm^3
• 极化性: 34.271538 Å^3
• 极化表面积: 90.3 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: 5
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.38
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 6