N-[1-(3-methylpyridin-2-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 376857
• 分子式: C13H16N4O
• 平均质量: 244.29234
• 单一同位素质量: 244.13241115
• SMILES: c1(C(=O)NC(c2ncccc2C)CC)c[nH]nc1
• Canonical SMILES: CCC(c1ncccc1C)NC(=O)c1c[nH]nc1
• InChI: InChI=1S/C13H16N4O/c1-3-11(12-9(2)5-4-6-14-12)17-13(18)10-7-15-16-8-10/h4-8,11H,3H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: NRPCHAMWIWBUMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.000861
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4973998
• LogD (pH = 7.4): 1.5334389
• Log P: 1.5447267
• 摩尔折射率: 69.7131 cm^3
• 极化性: 25.963001 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: 1.31
• LOG S: -0.8
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4