N-methyl-2-(1-methyl-3-oxopiperazin-2-yl)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide

• ChemBase编号: 475576
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(ncc(c1)CN(C(=O)CC1C(=O)NCCN1C)C)c1c(C)cccc1
• Canonical SMILES: CN1CCNC(=O)C1CC(=O)N(Cc1cnn(c1)c1ccccc1C)C
• InChI: InChI=1S/C19H25N5O2/c1-14-6-4-5-7-16(14)24-13-15(11-21-24)12-23(3)18(25)10-17-19(26)20-8-9-22(17)2/h4-7,11,13,17H,8-10,12H2,1-3H3,(H,20,26)
• InChIKey: NNZHEOMBLLHGMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-methyl-3-oxopiperazin-2-yl)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(1-methyl-3-oxopiperazin-2-yl)-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}acetamide
• 别名: N-methyl-2-(1-methyl-3-oxo-2-piperazinyl)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.942701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24016877
• LogD (pH = 7.4): 0.7523778
• Log P: 0.80443615
• 摩尔折射率: 100.983 cm^3
• 极化性: 38.95359 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.11
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5