N-methyl-2-{5-methyl-3-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 666767
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: c1(nn(c(c1)C)CC(=O)NC)C(=O)N1C(C(=O)N2CCCC2)CNCC1
• Canonical SMILES: CNC(=O)Cn1nc(cc1C)C(=O)N1CCNCC1C(=O)N1CCCC1
• InChI: InChI=1S/C17H26N6O3/c1-12-9-13(20-23(12)11-15(24)18-2)16(25)22-8-5-19-10-14(22)17(26)21-6-3-4-7-21/h9,14,19H,3-8,10-11H2,1-2H3,(H,18,24)
• InChIKey: XGDSOKNJWOHBET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{5-methyl-3-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-methyl-2-{5-methyl-3-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]pyrazol-1-yl}acetamide
• 别名: N-methyl-2-(5-methyl-3-{[2-(1-pyrrolidinylcarbonyl)-1-piperazinyl]carbonyl}-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.943771
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1920013
• LogD (pH = 7.4): -1.7867706
• Log P: -1.620555
• 摩尔折射率: 107.1563 cm^3
• 极化性: 36.413387 Å^3
• 极化表面积: 99.57 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: 5
• 质子供体: 2
• Log P: -2.9
• LOG S: -0.68
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 4