1-(5-tert-butyl-2-methoxyphenyl)-3-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]urea

• ChemBase编号: 712418
• 分子式: C17H23ClN4O2
• 平均质量: 350.84312
• 单一同位素质量: 350.15095368
• SMILES: n1n(cc(c1)Cl)CCNC(=O)Nc1cc(C(C)(C)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NCCn1ncc(c1)Cl)C(C)(C)C
• InChI: InChI=1S/C17H23ClN4O2/c1-17(2,3)12-5-6-15(24-4)14(9-12)21-16(23)19-7-8-22-11-13(18)10-20-22/h5-6,9-11H,7-8H2,1-4H3,(H2,19,21,23)
• InChIKey: CDOQNXNDSJWTAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-tert-butyl-2-methoxyphenyl)-3-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]urea
• IUPAC传统名: 1-(5-tert-butyl-2-methoxyphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]urea
• 别名: N-(5-tert-butyl-2-methoxyphenyl)-N'-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.979091
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3220828
• LogD (pH = 7.4): 3.3220863
• Log P: 3.3220973
• 摩尔折射率: 107.4207 cm^3
• 极化性: 36.315334 Å^3
• 极化表面积: 68.18 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: 3.9
• LOG S: -5.09
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6