3-ethyl-N-[2-hydroxy-3-(pyrrolidin-1-yl)propyl]-4-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 500252
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: c1([nH]nc(c1C)CC)C(=O)NCC(CN1CCCC1)O
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NCC(CN1CCCC1)O
• InChI: InChI=1S/C14H24N4O2/c1-3-12-10(2)13(17-16-12)14(20)15-8-11(19)9-18-6-4-5-7-18/h11,19H,3-9H2,1-2H3,(H,15,20)(H,16,17)
• InChIKey: HLWDUCLGBHUWGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[2-hydroxy-3-(pyrrolidin-1-yl)propyl]-4-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-N-[2-hydroxy-3-(pyrrolidin-1-yl)propyl]-4-methyl-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-4-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.810467
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7444143
• LogD (pH = 7.4): -1.1129738
• Log P: 0.41118175
• 摩尔折射率: 79.3802 cm^3
• 极化性: 29.675087 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.95
• LOG S: -2.06
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6