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

• ChemBase编号: 456378
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: C(=O)(N(Cc1n[nH]c(c1)COC)C)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1ccc2c(c1)nc(c(n2)C)C)C
• InChI: InChI=1S/C18H21N5O2/c1-11-12(2)20-17-7-13(5-6-16(17)19-11)18(24)23(3)9-14-8-15(10-25-4)22-21-14/h5-8H,9-10H2,1-4H3,(H,21,22)
• InChIKey: JDMKDLBWRHOJRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.775922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7656042
• LogD (pH = 7.4): 0.76569873
• Log P: 0.765718
• 摩尔折射率: 94.7276 cm^3
• 极化性: 36.86733 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.07
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5