(2S)-4-methyl-1-[(1-methyl-1H-pyrazol-5-yl)methyl]-2-phenylpiperazine

• ChemBase编号: 486398
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: N1([C@H](CN(CC1)C)c1ccccc1)Cc1n(ncc1)C
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)Cc1ccnn1C
• InChI: InChI=1S/C16H22N4/c1-18-10-11-20(12-15-8-9-17-19(15)2)16(13-18)14-6-4-3-5-7-14/h3-9,16H,10-13H2,1-2H3/t16-/m1/s1
• InChIKey: SRJQUPRHDVRJHG-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-1-[(1-methyl-1H-pyrazol-5-yl)methyl]-2-phenylpiperazine
• IUPAC传统名: (2S)-4-methyl-1-[(2-methylpyrazol-3-yl)methyl]-2-phenylpiperazine
• 别名: (2S)-4-methyl-1-[(1-methyl-1H-pyrazol-5-yl)methyl]-2-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.58062166
• LogD (pH = 7.4): 1.1845812
• Log P: 1.8938636
• 摩尔折射率: 93.7145 cm^3
• 极化性: 31.8813 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 2.26
• LOG S: -2.1
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3