(3S)-3-benzyl-4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-2-one

• ChemBase编号: 840943
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c(n(nc1C)CC)C)CN1[C@H](C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCNC(=O)[C@@H]1Cc1ccccc1)C
• InChI: InChI=1S/C19H26N4O/c1-4-23-15(3)17(14(2)21-23)13-22-11-10-20-19(24)18(22)12-16-8-6-5-7-9-16/h5-9,18H,4,10-13H2,1-3H3,(H,20,24)/t18-/m0/s1
• InChIKey: VAPZPWPVLAECHV-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-benzyl-4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-2-one
• IUPAC传统名: (3S)-3-benzyl-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-2-one
• 别名: (3S)-3-benzyl-4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.273036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7237509
• LogD (pH = 7.4): 1.8940358
• Log P: 1.9785246
• 摩尔折射率: 107.9413 cm^3
• 极化性: 36.909256 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.06
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5