1-[(1,4-dimethyl-1H-pyrazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 773794
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(n(ncc1C)C)CN1CCN(Cc2cnccc2)CC1
• Canonical SMILES: Cc1cnn(c1CN1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C16H23N5/c1-14-10-18-19(2)16(14)13-21-8-6-20(7-9-21)12-15-4-3-5-17-11-15/h3-5,10-11H,6-9,12-13H2,1-2H3
• InChIKey: BQEVABMGNYEOLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9494666
• LogD (pH = 7.4): 0.72346264
• Log P: 1.1298454
• 摩尔折射率: 96.9286 cm^3
• 极化性: 32.729465 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: -0.63
• LOG S: 0.55
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4