3,5-difluoro-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]pyridine-2-carboxamide

• ChemBase编号: 567877
• 分子式: C17H16F2N4O2
• 平均质量: 346.3313464
• 单一同位素质量: 346.12413221
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)c1ncc(cc1F)F
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)c1ncc(cc1F)F)nn2C)C
• InChI: InChI=1S/C17H16F2N4O2/c1-9(2)25-13-6-4-5-12-14(13)16(22-23(12)3)21-17(24)15-11(19)7-10(18)8-20-15/h4-9H,1-3H3,(H,21,22,24)
• InChIKey: VATJECVFGYDOTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]pyridine-2-carboxamide
• IUPAC传统名: 3,5-difluoro-N-(4-isopropoxy-1-methylindazol-3-yl)pyridine-2-carboxamide
• 别名: 3,5-difluoro-N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.229178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.17554
• LogD (pH = 7.4): 3.1695514
• Log P: 3.1756196
• 摩尔折射率: 100.6706 cm^3
• 极化性: 33.708767 Å^3
• 极化表面积: 69.04 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: 2.59
• LOG S: -3.94
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4