N,3-dimethyl-N-[(3-methylpyridin-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 399337
• 分子式: C13H16N4O
• 平均质量: 244.29234
• 单一同位素质量: 244.13241115
• SMILES: c1(C(=O)N(Cc2c(cncc2)C)C)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C13H16N4O/c1-9-7-14-5-4-11(9)8-17(3)13(18)12-6-10(2)15-16-12/h4-7H,8H2,1-3H3,(H,15,16)
• InChIKey: AVFBNVAAZFYWRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.846527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37123835
• LogD (pH = 7.4): 0.6401445
• Log P: 0.64701563
• 摩尔折射率: 70.5831 cm^3
• 极化性: 25.88481 Å^3
• 极化表面积: 61.88 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: -0.46
• LOG S: -0.6
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3