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

• ChemBase编号: 442685
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1(ncc(c1)CNC(=O)CC1C(=O)NCCN1C)c1c(C)cccc1
• Canonical SMILES: O=C(CC1N(C)CCNC1=O)NCc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C18H23N5O2/c1-13-5-3-4-6-15(13)23-12-14(11-21-23)10-20-17(24)9-16-18(25)19-7-8-22(16)2/h3-6,11-12,16H,7-10H2,1-2H3,(H,19,25)(H,20,24)
• InChIKey: YIQGFXNERXBSJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-3-oxopiperazin-2-yl)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(1-methyl-3-oxopiperazin-2-yl)-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}acetamide
• 别名: 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: 13.862307
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46970055
• LogD (pH = 7.4): 0.52796495
• Log P: 0.58076006
• 摩尔折射率: 96.0863 cm^3
• 极化性: 37.112995 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 1.71
• LOG S: -1.99
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5