N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 525197
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCC(COc1cc(c(cc1)Cl)C)O
• Canonical SMILES: OC(CNC(=O)c1cc(nn1C)C(C)C)COc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C18H24ClN3O3/c1-11(2)16-8-17(22(4)21-16)18(24)20-9-13(23)10-25-14-5-6-15(19)12(3)7-14/h5-8,11,13,23H,9-10H2,1-4H3,(H,20,24)
• InChIKey: XZUSREVZZNYPLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.901512
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9014199
• LogD (pH = 7.4): 2.9014952
• Log P: 2.9014964
• 摩尔折射率: 108.9676 cm^3
• 极化性: 37.266735 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: 2.75
• LOG S: -4.22
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7