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

• ChemBase编号: 834798
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: c1(n(nc(c1)C)C)C(=O)N[C@H](c1ncccc1C)C
• Canonical SMILES: Cc1nn(c(c1)C(=O)N[C@H](c1ncccc1C)C)C
• InChI: InChI=1S/C14H18N4O/c1-9-6-5-7-15-13(9)11(3)16-14(19)12-8-10(2)17-18(12)4/h5-8,11H,1-4H3,(H,16,19)/t11-/m0/s1
• InChIKey: UCHCTSGCCPOUGH-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.423361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1491847
• LogD (pH = 7.4): 1.1966097
• Log P: 1.1972518
• 摩尔折射率: 84.8741 cm^3
• 极化性: 27.644234 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.47
• LOG S: -0.19
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3