2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide

• ChemBase编号: 641347
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)CC1c2c(CC1)cccc2)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)CC1CCc2c1cccc2
• InChI: InChI=1S/C18H24N4O/c1-13(2)22-12-19-20-17(22)11-21(3)18(23)10-15-9-8-14-6-4-5-7-16(14)15/h4-7,12-13,15H,8-11H2,1-3H3
• InChIKey: KNKPNTMOMXVHHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylacetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7483515
• LogD (pH = 7.4): 1.7484624
• Log P: 1.7484637
• 摩尔折射率: 92.5445 cm^3
• 极化性: 34.589314 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.31
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5