4-(2,3-dihydro-1H-inden-2-yl)-N-[4-(1H-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 521679
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: C(=O)(N1CCN(C2Cc3c(C2)cccc3)CC1)Nc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)C1Cc2c(C1)cccc2)Nc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C22H24N6O/c29-22(25-19-5-7-20(8-6-19)28-16-23-15-24-28)27-11-9-26(10-12-27)21-13-17-3-1-2-4-18(17)14-21/h1-8,15-16,21H,9-14H2,(H,25,29)
• InChIKey: DAUNIKCRJRRTSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-inden-2-yl)-N-[4-(1H-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(2,3-dihydro-1H-inden-2-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide
• 别名: 4-(2,3-dihydro-1H-inden-2-yl)-N-[4-(1H-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.488909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56465364
• LogD (pH = 7.4): 2.2504084
• Log P: 2.6839712
• 摩尔折射率: 115.3244 cm^3
• 极化性: 43.091953 Å^3
• 极化表面积: 66.29 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: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.88
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3