2-[4-(1-methyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 568677
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CCN(CC1)CC(=O)N1CCCC1
• InChI: InChI=1S/C15H23N5O2/c1-17-11-13(10-16-17)15(22)20-8-6-18(7-9-20)12-14(21)19-4-2-3-5-19/h10-11H,2-9,12H2,1H3
• InChIKey: YYVVDUPHHWJPGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-methyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-1-(pyrrolidin-1-yl)ethanone
• 别名: 1-[(1-methyl-1H-pyrazol-4-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): -1.2932501
• LogD (pH = 7.4): -0.9366998
• Log P: -0.92959183
• 摩尔折射率: 95.1245 cm^3
• 极化性: 31.4727 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: -0.85
• LOG S: -2.01
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3