1-(2,3-dihydro-1H-inden-2-yl)-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazine

• ChemBase编号: 662396
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4O/c1-3-6-18-15-20(23(2)22-18)21(26)25-11-9-24(10-12-25)19-13-16-7-4-5-8-17(16)14-19/h4-5,7-8,15,19H,3,6,9-14H2,1-2H3
• InChIKey: RQZOJVXARBLNHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(2-methyl-5-propylpyrazole-3-carbonyl)piperazine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.96448326
• LogD (pH = 7.4): 2.556536
• Log P: 2.8554835
• 摩尔折射率: 115.9276 cm^3
• 极化性: 39.578983 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.38
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4