N-cyclopropyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]quinoxaline-6-carboxamide

• ChemBase编号: 465675
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc2nccnc2cc1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C19H21N5O/c1-12-16(13(2)23(3)22-12)11-24(15-5-6-15)19(25)14-4-7-17-18(10-14)21-9-8-20-17/h4,7-10,15H,5-6,11H2,1-3H3
• InChIKey: WTHKVMZUUWSOBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]quinoxaline-6-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(trimethylpyrazol-4-yl)methyl]quinoxaline-6-carboxamide
• 别名: N-cyclopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]quinoxaline-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5438116
• LogD (pH = 7.4): 1.5458736
• Log P: 1.5459
• 摩尔折射率: 106.7906 cm^3
• 极化性: 37.209354 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 0.58
• LOG S: -2.14
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4