N-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-chloro-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 556510
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: c1(n(ncc1Cl)C)C(=O)NCC(COc1ccc(C(C)(C)C)cc1)O
• Canonical SMILES: OC(COc1ccc(cc1)C(C)(C)C)CNC(=O)c1c(Cl)cnn1C
• InChI: InChI=1S/C18H24ClN3O3/c1-18(2,3)12-5-7-14(8-6-12)25-11-13(23)9-20-17(24)16-15(19)10-21-22(16)4/h5-8,10,13,23H,9,11H2,1-4H3,(H,20,24)
• InChIKey: UPKGMOAVWXVYGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-chloro-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-chloro-2-methylpyrazole-3-carboxamide
• 别名: N-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-chloro-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.219816
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5582368
• LogD (pH = 7.4): 2.5582383
• Log P: 2.558239
• 摩尔折射率: 108.7994 cm^3
• 极化性: 37.39546 Å^3
• 极化表面积: 76.38 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: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.98
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7