N-methyl-3-propyl-N-(quinoxalin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 694199
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(C(=O)N(Cc2nc3c(nc2)cccc3)C)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C17H19N5O/c1-3-6-12-9-16(21-20-12)17(23)22(2)11-13-10-18-14-7-4-5-8-15(14)19-13/h4-5,7-10H,3,6,11H2,1-2H3,(H,20,21)
• InChIKey: OHWMIYKCNAPPLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-propyl-N-(quinoxalin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-5-propyl-N-(quinoxalin-2-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: N-methyl-3-propyl-N-(2-quinoxalinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.766372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9035025
• LogD (pH = 7.4): 1.9018552
• Log P: 1.9036756
• 摩尔折射率: 87.7969 cm^3
• 极化性: 34.42154 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.06
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5