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

• ChemBase编号: 746254
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(c(nnc1)CCNC(=O)CC1c2c(CC1)cccc2)C(C)C
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCc1nncn1C(C)C
• InChI: InChI=1S/C18H24N4O/c1-13(2)22-12-20-21-17(22)9-10-19-18(23)11-15-8-7-14-5-3-4-6-16(14)15/h3-6,12-13,15H,7-11H2,1-2H3,(H,19,23)
• InChIKey: NYLQCDZJGALZGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.712976
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.761647
• LogD (pH = 7.4): 1.7617985
• Log P: 1.7618005
• 摩尔折射率: 92.3472 cm^3
• 极化性: 34.59028 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: 0.85
• LOG S: -2.21
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6