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

• ChemBase编号: 405677
• 分子式: C15H25ClN4O
• 平均质量: 312.8382
• 单一同位素质量: 312.17168912
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)N1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)Cn1cc(c(n1)C)Cl
• InChI: InChI=1S/C15H25ClN4O/c1-5-13-8-18(6-7-20(13)11(2)3)15(21)10-19-9-14(16)12(4)17-19/h9,11,13H,5-8,10H2,1-4H3
• InChIKey: JTOIHBDBWBUSAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-1-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-chloro-3-methylpyrazol-1-yl)-1-(3-ethyl-4-isopropylpiperazin-1-yl)ethanone
• 别名: 4-[(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-2-ethyl-1-isopropylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.72885126
• LogD (pH = 7.4): 1.0422995
• Log P: 1.8145136
• 摩尔折射率: 96.2182 cm^3
• 极化性: 33.07585 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.06
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4