5-(hydroxymethyl)-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]furan-2-carboxamide

• ChemBase编号: 520298
• 分子式: C18H18F3N3O4
• 平均质量: 397.3484296
• 单一同位素质量: 397.12494073
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)c1oc(cc1)CO)CC(F)(F)F
• Canonical SMILES: OCc1ccc(o1)C(=O)Nc1nn(c2c1ccc(c2)OC(C)C)CC(F)(F)F
• InChI: InChI=1S/C18H18F3N3O4/c1-10(2)27-11-3-5-13-14(7-11)24(9-18(19,20)21)23-16(13)22-17(26)15-6-4-12(8-25)28-15/h3-7,10,25H,8-9H2,1-2H3,(H,22,23,26)
• InChIKey: RQFVGDNIVMHYBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]furan-2-carboxamide
• IUPAC传统名: 5-(hydroxymethyl)-N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]furan-2-carboxamide
• 别名: 5-(hydroxymethyl)-N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-2-furamide

理论计算性质

JChem

• Acid pKa: 10.520321
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8900268
• LogD (pH = 7.4): 2.8897192
• Log P: 2.890032
• 摩尔折射率: 107.3011 cm^3
• 极化性: 35.73604 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.96
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 7