1-ethyl-N-[2-hydroxy-2-(thiophen-2-yl)ethyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 478024
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCC(c1sccc1)O
• Canonical SMILES: CCn1nc(cc1C(=O)NCC(c1cccs1)O)CC(C)C
• InChI: InChI=1S/C16H23N3O2S/c1-4-19-13(9-12(18-19)8-11(2)3)16(21)17-10-14(20)15-6-5-7-22-15/h5-7,9,11,14,20H,4,8,10H2,1-3H3,(H,17,21)
• InChIKey: STVZVMBQLABRNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-hydroxy-2-(thiophen-2-yl)ethyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[2-hydroxy-2-(thiophen-2-yl)ethyl]-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-N-[2-hydroxy-2-(2-thienyl)ethyl]-3-isobutyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.600892
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3226626
• LogD (pH = 7.4): 2.3227434
• Log P: 2.3227446
• 摩尔折射率: 99.3956 cm^3
• 极化性: 33.43995 Å^3
• 极化表面积: 67.15 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: 1.86
• LOG S: -3.13
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7