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

• ChemBase编号: 676590
• 分子式: C16H20ClN3O3
• 平均质量: 337.8013
• 单一同位素质量: 337.1193192
• SMILES: c1(C(=O)NCC(COc2cc(c(cc2)Cl)C)O)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)NCC(COc1ccc(c(c1)C)Cl)O
• InChI: InChI=1S/C16H20ClN3O3/c1-3-15-13(8-19-20-15)16(22)18-7-11(21)9-23-12-4-5-14(17)10(2)6-12/h4-6,8,11,21H,3,7,9H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: WUMQHHFIDBOCLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.658589
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.31467
• LogD (pH = 7.4): 2.3145933
• Log P: 2.314833
• 摩尔折射率: 89.2996 cm^3
• 极化性: 33.680016 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: 3.17
• LOG S: -4.37
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7