N-[4-(oxolan-2-ylmethoxy)phenyl]-1H-indazole-3-carboxamide

• ChemBase编号: 694286
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(n[nH]c2c1cccc2)C(=O)Nc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)Nc1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C19H19N3O3/c23-19(18-16-5-1-2-6-17(16)21-22-18)20-13-7-9-14(10-8-13)25-12-15-4-3-11-24-15/h1-2,5-10,15H,3-4,11-12H2,(H,20,23)(H,21,22)
• InChIKey: ZWBHAXZUOWUYIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(oxolan-2-ylmethoxy)phenyl]-1H-indazole-3-carboxamide
• IUPAC传统名: N-[4-(oxolan-2-ylmethoxy)phenyl]-1H-indazole-3-carboxamide
• 别名: N-[4-(tetrahydro-2-furanylmethoxy)phenyl]-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.831916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0349407
• LogD (pH = 7.4): 3.0333965
• Log P: 3.0349605
• 摩尔折射率: 95.9525 cm^3
• 极化性: 37.1082 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.51
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5