1-(2,3-dihydro-1H-inden-2-yl)-4-[(3-methyl-1H-pyrazol-5-yl)methyl]piperazine

• ChemBase编号: 492669
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: c1([nH]nc(c1)C)CN1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H24N4/c1-14-10-17(20-19-14)13-21-6-8-22(9-7-21)18-11-15-4-2-3-5-16(15)12-18/h2-5,10,18H,6-9,11-13H2,1H3,(H,19,20)
• InChIKey: PHDILGSKGSCZFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.609139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.71493423
• LogD (pH = 7.4): 1.0201797
• Log P: 2.2301073
• 摩尔折射率: 91.1546 cm^3
• 极化性: 34.678864 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -2.57
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3