N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

• ChemBase编号: 671107
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(nn(c(n1)CNC(=O)C)C1Cc2c(C1)cccc2)C1(CC1)c1ccccc1
• Canonical SMILES: CC(=O)NCc1nc(nn1C1Cc2c(C1)cccc2)C1(CC1)c1ccccc1
• InChI: InChI=1S/C23H24N4O/c1-16(28)24-15-21-25-22(23(11-12-23)19-9-3-2-4-10-19)26-27(21)20-13-17-7-5-6-8-18(17)14-20/h2-10,20H,11-15H2,1H3,(H,24,28)
• InChIKey: QUQSQIAIVLOJFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6418295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9159946
• LogD (pH = 7.4): 3.9160094
• Log P: 3.91601
• 摩尔折射率: 130.8411 cm^3
• 极化性: 41.442993 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.82
• LOG S: -4.32
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5