N-[2-hydroxy-2-(4-methoxyphenyl)propyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 464254
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCC(c1ccc(cc1)OC)(O)C
• Canonical SMILES: COc1ccc(cc1)C(CNC(=O)c1cc(nn1C)CC(C)C)(O)C
• InChI: InChI=1S/C19H27N3O3/c1-13(2)10-15-11-17(22(4)21-15)18(23)20-12-19(3,24)14-6-8-16(25-5)9-7-14/h6-9,11,13,24H,10,12H2,1-5H3,(H,20,23)
• InChIKey: FFMZMNYHYSLBEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(4-methoxyphenyl)propyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(4-methoxyphenyl)propyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[2-hydroxy-2-(4-methoxyphenyl)propyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.814691
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.175873
• LogD (pH = 7.4): 2.1759593
• Log P: 2.1759608
• 摩尔折射率: 108.8585 cm^3
• 极化性: 37.2804 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: 1.91
• LOG S: -3.35
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7