N-(2-methoxyethyl)-1-methyl-N-(thiophen-2-ylmethyl)-1H-indazole-3-carboxamide

• ChemBase编号: 614297
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c1(nn(c2c1cccc2)C)C(=O)N(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1nn(c2c1cccc2)C)Cc1cccs1
• InChI: InChI=1S/C17H19N3O2S/c1-19-15-8-4-3-7-14(15)16(18-19)17(21)20(9-10-22-2)12-13-6-5-11-23-13/h3-8,11H,9-10,12H2,1-2H3
• InChIKey: IDBZUYLPHJNMEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-methyl-N-(thiophen-2-ylmethyl)-1H-indazole-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-methyl-N-(thiophen-2-ylmethyl)indazole-3-carboxamide
• 别名: N-(2-methoxyethyl)-1-methyl-N-(2-thienylmethyl)-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6942053
• LogD (pH = 7.4): 2.6942055
• Log P: 2.6942055
• 摩尔折射率: 102.3349 cm^3
• 极化性: 35.546333 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.84
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6