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

• ChemBase编号: 841384
• 分子式: C15H15ClF3N3O3
• 平均质量: 377.7461096
• 单一同位素质量: 377.0754037
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCC(COc1cc(c(cc1)Cl)C)O
• Canonical SMILES: OC(CNC(=O)c1[nH]nc(c1)C(F)(F)F)COc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C15H15ClF3N3O3/c1-8-4-10(2-3-11(8)16)25-7-9(23)6-20-14(24)12-5-13(22-21-12)15(17,18)19/h2-5,9,23H,6-7H2,1H3,(H,20,24)(H,21,22)
• InChIKey: PAXDALGVHNPNQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.366969
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6660514
• LogD (pH = 7.4): 2.6232696
• Log P: 2.666627
• 摩尔折射率: 85.5604 cm^3
• 极化性: 31.425312 Å^3
• 极化表面积: 87.24 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: 3
• Log P: 2.68
• LOG S: -4.24
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7