5-(methoxymethyl)-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]furan-2-carboxamide

• ChemBase编号: 438160
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1nn(c2c1c(ccc2)N1CCOCC1)C
• InChI: InChI=1S/C19H22N4O4/c1-22-14-4-3-5-15(23-8-10-26-11-9-23)17(14)18(21-22)20-19(24)16-7-6-13(27-16)12-25-2/h3-7H,8-12H2,1-2H3,(H,20,21,24)
• InChIKey: HRXVQQWBYKQPOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 10.424613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8518779
• LogD (pH = 7.4): 1.8515041
• Log P: 1.851894
• 摩尔折射率: 114.4747 cm^3
• 极化性: 38.73673 Å^3
• 极化表面积: 81.76 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: 1.64
• LOG S: -3.3
• 极化表面积: 81.76 Å^2
• 可自由旋转的化学键: 5