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

• ChemBase编号: 518648
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: C(=O)(c1c[nH]nc1)N(C(Cc1ncccc1C)C)C
• Canonical SMILES: CC(N(C(=O)c1c[nH]nc1)C)Cc1ncccc1C
• InChI: InChI=1S/C14H18N4O/c1-10-5-4-6-15-13(10)7-11(2)18(3)14(19)12-8-16-17-9-12/h4-6,8-9,11H,7H2,1-3H3,(H,16,17)
• InChIKey: XOBSQMNIMAQTOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.973147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2014507
• LogD (pH = 7.4): 1.3276389
• Log P: 1.330704
• 摩尔折射率: 74.7101 cm^3
• 极化性: 27.803196 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.46
• LOG S: -0.18
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4