3-[(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 609988
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c1(nc(nn1c1ccccc1)C1CC1)CC1C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: O=C1Nc2c(C1Cc1nc(nn1c1ccccc1)C1CC1)cc(cc2)C
• InChI: InChI=1S/C21H20N4O/c1-13-7-10-18-16(11-13)17(21(26)22-18)12-19-23-20(14-8-9-14)24-25(19)15-5-3-2-4-6-15/h2-7,10-11,14,17H,8-9,12H2,1H3,(H,22,26)
• InChIKey: NDVVNOCPIJQJFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.12903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.270665
• LogD (pH = 7.4): 4.270687
• Log P: 4.270688
• 摩尔折射率: 102.8814 cm^3
• 极化性: 38.588806 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 3.33
• LOG S: -4.56
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4