3-ethyl-4-methyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 457720
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1([nH]nc(c1C)CC)C(=O)N[C@H](c1ncccc1C)C
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C15H20N4O/c1-5-12-10(3)14(19-18-12)15(20)17-11(4)13-9(2)7-6-8-16-13/h6-8,11H,5H2,1-4H3,(H,17,20)(H,18,19)/t11-/m0/s1
• InChIKey: VHTRLLFFPWCFCI-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.781274
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2394729
• LogD (pH = 7.4): 2.2868733
• Log P: 2.2875328
• 摩尔折射率: 79.3262 cm^3
• 极化性: 29.486483 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.28
• LOG S: -0.98
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4