(2R)-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]oxolane-2-carboxamide

• ChemBase编号: 729303
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)C)NC(=O)[C@@H]1OCCC1
• Canonical SMILES: O=C([C@H]1CCCO1)Nc1nn(c2c1c(ccc2)Oc1cccnc1)C
• InChI: InChI=1S/C18H18N4O3/c1-22-13-6-2-7-14(25-12-5-3-9-19-11-12)16(13)17(21-22)20-18(23)15-8-4-10-24-15/h2-3,5-7,9,11,15H,4,8,10H2,1H3,(H,20,21,23)/t15-/m1/s1
• InChIKey: JHUMWBCSFQQTLY-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.90023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9315836
• LogD (pH = 7.4): 1.9776382
• Log P: 1.9783986
• 摩尔折射率: 104.2892 cm^3
• 极化性: 36.205093 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: 2.08
• LOG S: -3.44
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 4