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

• ChemBase编号: 858352
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: n1c(n[nH]c1CC1C(=O)Nc2c1c(cc(c2)C)C)C1CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)NC(=O)C2Cc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C16H18N4O/c1-8-5-9(2)14-11(16(21)17-12(14)6-8)7-13-18-15(20-19-13)10-3-4-10/h5-6,10-11H,3-4,7H2,1-2H3,(H,17,21)(H,18,19,20)
• InChIKey: ZPFINLJQFMYYKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-4,6-dimethyl-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-[(5-cyclopropyl-2H-1,2,4-triazol-3-yl)methyl]-4,6-dimethyl-1,3-dihydroindol-2-one
• 别名: 3-[(3-cyclopropyl-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: 8.666669
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0829597
• LogD (pH = 7.4): 3.0611026
• Log P: 3.083332
• 摩尔折射率: 83.2483 cm^3
• 极化性: 30.086199 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.46
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3