N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]quinoxaline-5-carboxamide

• ChemBase编号: 445635
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)c1c2nccnc2ccc1
• Canonical SMILES: CCC(n1ncc(c1NC(=O)c1cccc2c1nccn2)C)CC
• InChI: InChI=1S/C18H21N5O/c1-4-13(5-2)23-17(12(3)11-21-23)22-18(24)14-7-6-8-15-16(14)20-10-9-19-15/h6-11,13H,4-5H2,1-3H3,(H,22,24)
• InChIKey: AMGHDYLODKPKMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]quinoxaline-5-carboxamide
• IUPAC传统名: N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]quinoxaline-5-carboxamide
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]quinoxaline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.529533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2399025
• LogD (pH = 7.4): 3.2399595
• Log P: 3.2399633
• 摩尔折射率: 104.3972 cm^3
• 极化性: 36.37462 Å^3
• 极化表面积: 72.7 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: 2.16
• LOG S: -3.4
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5