2-(1H-indazol-3-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide

• ChemBase编号: 700404
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: c1(nc([nH]n1)C)C(NC(=O)Cc1n[nH]c2c1cccc2)C
• Canonical SMILES: O=C(Cc1n[nH]c2c1cccc2)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C14H16N6O/c1-8(14-16-9(2)17-20-14)15-13(21)7-12-10-5-3-4-6-11(10)18-19-12/h3-6,8H,7H2,1-2H3,(H,15,21)(H,18,19)(H,16,17,20)
• InChIKey: YSRVHDWDXFOPBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indazol-3-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(1H-indazol-3-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-(1H-indazol-3-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.026105
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4451668
• LogD (pH = 7.4): 1.4357214
• Log P: 1.4455897
• 摩尔折射率: 79.647 cm^3
• 极化性: 30.491705 Å^3
• 极化表面积: 99.35 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: 4
• 质子供体: 3
• Log P: 0.03
• LOG S: -2.61
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 4