N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 417135
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C20H23N5O/c1-11-10-21-25(14(4)15-5-6-15)19(11)24-20(26)16-7-8-17-18(9-16)23-13(3)12(2)22-17/h7-10,14-15H,5-6H2,1-4H3,(H,24,26)
• InChIKey: UMFHBSJWOCSSFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2,3-dimethylquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.164481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8813028
• LogD (pH = 7.4): 2.881426
• Log P: 2.8814282
• 摩尔折射率: 111.7256 cm^3
• 极化性: 39.16646 Å^3
• 极化表面积: 72.7 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: 2.49
• LOG S: -3.88
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4