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

• ChemBase编号: 820527
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: n1(c(c(c2c1cccc2)C#N)C)CC(=O)NC(c1nc([nH]n1)C)C
• Canonical SMILES: N#Cc1c(C)n(c2c1cccc2)CC(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C17H18N6O/c1-10(17-20-12(3)21-22-17)19-16(24)9-23-11(2)14(8-18)13-6-4-5-7-15(13)23/h4-7,10H,9H2,1-3H3,(H,19,24)(H,20,21,22)
• InChIKey: CCZKQBJIVWYIBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.0261545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8986542
• LogD (pH = 7.4): 1.8892034
• Log P: 1.8990692
• 摩尔折射率: 91.6354 cm^3
• 极化性: 34.982372 Å^3
• 极化表面积: 99.39 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: 2
• Log P: 1.13
• LOG S: -2.78
• 极化表面积: 99.39 Å^2
• 可自由旋转的化学键: 4