3-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-4,6-dimethyl-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 777080
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: C1(=O)Nc2c(C1Cc1nc(n[nH]1)Cc1ccccc1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)NC(=O)C2Cc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H20N4O/c1-12-8-13(2)19-15(20(25)21-16(19)9-12)11-18-22-17(23-24-18)10-14-6-4-3-5-7-14/h3-9,15H,10-11H2,1-2H3,(H,21,25)(H,22,23,24)
• InChIKey: WRABNHRCHXNMIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-4,6-dimethyl-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-[(5-benzyl-2H-1,2,4-triazol-3-yl)methyl]-4,6-dimethyl-1,3-dihydroindol-2-one
• 别名: 3-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-4,6-dimethyl-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 8.305825
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1735163
• LogD (pH = 7.4): 4.124916
• Log P: 4.174252
• 摩尔折射率: 100.571 cm^3
• 极化性: 36.71801 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.17
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4