N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,2,3-trimethylquinoxaline-6-carboxamide

• ChemBase编号: 495017
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1([nH]nc(c1)CN(C(=O)c1cc2nc(c(nc2cc1)C)C)C)C1CC1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(c(n2)C)C)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C19H21N5O/c1-11-12(2)21-18-8-14(6-7-16(18)20-11)19(25)24(3)10-15-9-17(23-22-15)13-4-5-13/h6-9,13H,4-5,10H2,1-3H3,(H,22,23)
• InChIKey: FLNLPDNKXIYPCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,2,3-trimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,2,3-trimethylquinoxaline-6-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,2,3-trimethylquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.06792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.593074
• LogD (pH = 7.4): 1.5932682
• Log P: 1.5932708
• 摩尔折射率: 95.6261 cm^3
• 极化性: 37.212975 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: 1.99
• LOG S: -3.35
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4