2-[4-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 321403
• 分子式: C16H24ClN5O2
• 平均质量: 353.84706
• 单一同位素质量: 353.16185271
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CCN(CC(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)CN1CCN(CC1)C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C16H24ClN5O2/c1-12-14(17)15(18-19(12)2)16(24)22-9-7-20(8-10-22)11-13(23)21-5-3-4-6-21/h3-11H2,1-2H3
• InChIKey: RKSIUXIOZUMGPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(pyrrolidin-1-yl)ethanone
• 别名: 1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.03233952
• LogD (pH = 7.4): 0.25464693
• Log P: 0.2598645
• 摩尔折射率: 104.707 cm^3
• 极化性: 35.19205 Å^3
• 极化表面积: 61.68 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: 4
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.16
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3