N-cyclopropyl-2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 771133
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N(Cc1c(n(nc1C)C)C)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C21H25N5O2/c1-13-17(15(3)24(4)23-13)11-25(16-9-10-16)20(27)12-26-19-8-6-5-7-18(19)22-14(2)21(26)28/h5-8,16H,9-12H2,1-4H3
• InChIKey: SIAUYCGOTUIWOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-cyclopropyl-2-(3-methyl-2-oxoquinoxalin-1-yl)-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• 别名: N-cyclopropyl-2-(3-methyl-2-oxoquinoxalin-1(2H)-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.185957
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.158156
• LogD (pH = 7.4): 1.160217
• Log P: 1.1602434
• 摩尔折射率: 120.2391 cm^3
• 极化性: 40.25187 Å^3
• 极化表面积: 70.8 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: 0
• Log P: 0.76
• LOG S: -2.62
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5