N-(furan-3-ylmethyl)-N-methyl-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 453836
• 分子式: C15H14N4O2
• 平均质量: 282.29726
• 单一同位素质量: 282.11167571
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1ccncc1)Cc1cocc1
• InChI: InChI=1S/C15H14N4O2/c1-19(9-11-4-7-21-10-11)15(20)14-8-13(17-18-14)12-2-5-16-6-3-12/h2-8,10H,9H2,1H3,(H,17,18)
• InChIKey: NSPHWICPCMXLKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N-methyl-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(furan-3-ylmethyl)-N-methyl-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(3-furylmethyl)-N-methyl-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.308852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1665771
• LogD (pH = 7.4): 1.1702384
• Log P: 1.1755452
• 摩尔折射率: 78.228 cm^3
• 极化性: 30.165436 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.39
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4