3-cyclohexyl-N-methyl-N-(quinoxalin-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 501285
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(C(=O)N(Cc2nc3c(nc2)cccc3)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CN(C(=O)c1c[nH]nc1C1CCCCC1)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C20H23N5O/c1-25(13-15-11-21-17-9-5-6-10-18(17)23-15)20(26)16-12-22-24-19(16)14-7-3-2-4-8-14/h5-6,9-12,14H,2-4,7-8,13H2,1H3,(H,22,24)
• InChIKey: BJQOYRVOIBODTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-methyl-N-(quinoxalin-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-methyl-N-(quinoxalin-2-ylmethyl)-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-methyl-N-(2-quinoxalinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.186125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.951933
• LogD (pH = 7.4): 2.952
• Log P: 2.9520721
• 摩尔折射率: 99.8937 cm^3
• 极化性: 39.21798 Å^3
• 极化表面积: 74.77 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: 2.33
• LOG S: -3.74
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4