N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]oxane-4-carboxamide

• ChemBase编号: 324054
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)C)NC(=O)C1CCOCC1
• Canonical SMILES: O=C(C1CCOCC1)Nc1nn(c2c1c(ccc2)Oc1cccnc1)C
• InChI: InChI=1S/C19H20N4O3/c1-23-15-5-2-6-16(26-14-4-3-9-20-12-14)17(15)18(22-23)21-19(24)13-7-10-25-11-8-13/h2-6,9,12-13H,7-8,10-11H2,1H3,(H,21,22,24)
• InChIKey: KBBUFPILWHVVCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]oxane-4-carboxamide
• IUPAC传统名: N-[1-methyl-4-(pyridin-3-yloxy)indazol-3-yl]oxane-4-carboxamide
• 别名: N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.254978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.908958
• LogD (pH = 7.4): 1.9550846
• Log P: 1.9557722
• 摩尔折射率: 109.3002 cm^3
• 极化性: 38.045486 Å^3
• 极化表面积: 78.27 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: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.96
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 4