2-(2,3-dihydro-1H-inden-1-yl)-N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]acetamide

• ChemBase编号: 603079
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1c(n(nc1C)CCCNC(=O)CC1c2c(CC1)cccc2)C
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C18H24N4O/c1-13-20-14(2)22(21-13)11-5-10-19-18(23)12-16-9-8-15-6-3-4-7-17(15)16/h3-4,6-7,16H,5,8-12H2,1-2H3,(H,19,23)
• InChIKey: VPONPJYCWSUNMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.675312
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1072803
• LogD (pH = 7.4): 2.1082203
• Log P: 2.1082323
• 摩尔折射率: 102.5701 cm^3
• 极化性: 34.50416 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.85
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6