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

• ChemBase编号: 421872
• 分子式: C20H27ClN4
• 平均质量: 358.90818
• 单一同位素质量: 358.19242456
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCN(CC1)C1Cc2c(C1)cccc2)Cl)C
• InChI: InChI=1S/C20H27ClN4/c1-3-19-18(20(21)23(2)22-19)14-24-8-10-25(11-9-24)17-12-15-6-4-5-7-16(15)13-17/h4-7,17H,3,8-14H2,1-2H3
• InChIKey: WBALDNVGXWXCAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5942604
• LogD (pH = 7.4): 2.3489666
• Log P: 3.4533734
• 摩尔折射率: 115.9259 cm^3
• 极化性: 40.166004 Å^3

Provided by Chembridge

• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.4