2-[5-(6-cyanopyridin-3-yl)-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 616195
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: n1(c(nc(n1)CC(=O)N)c1cnc(C#N)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: N#Cc1ccc(cn1)c1nc(nn1C1Cc2c(C1)cccc2)CC(=O)N
• InChI: InChI=1S/C19H16N6O/c20-10-15-6-5-14(11-22-15)19-23-18(9-17(21)26)24-25(19)16-7-12-3-1-2-4-13(12)8-16/h1-6,11,16H,7-9H2,(H2,21,26)
• InChIKey: ALJNXPXAKZLKRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(6-cyanopyridin-3-yl)-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(6-cyanopyridin-3-yl)-1-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[5-(6-cyanopyridin-3-yl)-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.768937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3767283
• LogD (pH = 7.4): 2.376742
• Log P: 2.3767421
• 摩尔折射率: 117.5679 cm^3
• 极化性: 36.51068 Å^3
• 极化表面积: 110.48 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: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.49
• 极化表面积: 110.48 Å^2
• 可自由旋转的化学键: 4