1-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one

• ChemBase编号: 318039
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: N1(C(=O)CCc2n(ncc2)C)C[C@H](NC[C@@H]1C)C
• Canonical SMILES: C[C@H]1NC[C@@H](N(C1)C(=O)CCc1ccnn1C)C
• InChI: InChI=1S/C13H22N4O/c1-10-9-17(11(2)8-14-10)13(18)5-4-12-6-7-15-16(12)3/h6-7,10-11,14H,4-5,8-9H2,1-3H3/t10-,11+/m1/s1
• InChIKey: KHVRZFPYLWQXMU-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
• 别名: (2S,5R)-2,5-dimethyl-1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.274805
• LogD (pH = 7.4): -0.54067945
• Log P: 0.1851477
• 摩尔折射率: 82.1101 cm^3
• 极化性: 27.477934 Å^3
• 极化表面积: 50.16 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: 0.38
• LOG S: -1.35
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3