1-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]-3-(4-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 345802
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: N1(C(=O)CCn2ncc(c2)C)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)CCn1ncc(c1)C
• InChI: InChI=1S/C16H28N4O/c1-5-15-12-18(8-9-20(15)13(2)3)16(21)6-7-19-11-14(4)10-17-19/h10-11,13,15H,5-9,12H2,1-4H3
• InChIKey: ZIHOREXGDSRESY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]-3-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-(3-ethyl-4-isopropylpiperazin-1-yl)-3-(4-methylpyrazol-1-yl)propan-1-one
• 别名: 2-ethyl-1-isopropyl-4-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8001508
• LogD (pH = 7.4): 0.9740814
• Log P: 1.8295329
• 摩尔折射率: 96.5625 cm^3
• 极化性: 33.003513 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.24
• LOG S: -3.25
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5