3-(3-methoxyphenyl)-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 326326
• 分子式: C15H16F3N3O2
• 平均质量: 327.3016496
• 单一同位素质量: 327.11946143
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCCCC(F)(F)F
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCCC(F)(F)F
• InChI: InChI=1S/C15H16F3N3O2/c1-23-11-5-2-4-10(8-11)12-9-13(21-20-12)14(22)19-7-3-6-15(16,17)18/h2,4-5,8-9H,3,6-7H2,1H3,(H,19,22)(H,20,21)
• InChIKey: MPMVRCVXSUWEIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(3-methoxyphenyl)-N-(4,4,4-trifluorobutyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-(4,4,4-trifluorobutyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.361414
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6611366
• LogD (pH = 7.4): 2.6566074
• Log P: 2.6612122
• 摩尔折射率: 79.4823 cm^3
• 极化性: 30.060654 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.73
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7