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

• ChemBase编号: 665648
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)C)NC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1nn(c2c1c(ccc2)Oc1cccnc1)C
• InChI: InChI=1S/C20H18N4O4/c1-24-15-6-3-7-16(27-13-5-4-10-21-11-13)18(15)19(23-24)22-20(25)17-9-8-14(28-17)12-26-2/h3-11H,12H2,1-2H3,(H,22,23,25)
• InChIKey: RRCRNNIPCREOAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.931753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1981368
• LogD (pH = 7.4): 2.2431242
• Log P: 2.2449653
• 摩尔折射率: 115.0555 cm^3
• 极化性: 39.695183 Å^3
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.89
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6