2-(1H-indazol-3-yl)-N-methyl-N-[1-(thiophen-2-yl)ethyl]acetamide

• ChemBase编号: 667390
• 分子式: C16H17N3OS
• 平均质量: 299.39068
• 单一同位素质量: 299.10923318
• SMILES: n1c(CC(=O)N(C(c2sccc2)C)C)c2c([nH]1)cccc2
• Canonical SMILES: O=C(N(C(c1cccs1)C)C)Cc1n[nH]c2c1cccc2
• InChI: InChI=1S/C16H17N3OS/c1-11(15-8-5-9-21-15)19(2)16(20)10-14-12-6-3-4-7-13(12)17-18-14/h3-9,11H,10H2,1-2H3,(H,17,18)
• InChIKey: URYGGNLXDSEXJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indazol-3-yl)-N-methyl-N-[1-(thiophen-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(1H-indazol-3-yl)-N-methyl-N-[1-(thiophen-2-yl)ethyl]acetamide
• 别名: 2-(1H-indazol-3-yl)-N-methyl-N-[1-(2-thienyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.712282
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0142374
• LogD (pH = 7.4): 3.0142245
• Log P: 3.0142453
• 摩尔折射率: 84.5456 cm^3
• 极化性: 33.29625 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.43
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4