2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}acetamide

• ChemBase编号: 466823
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(CC1)Cn1nccc1)C(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C17H27N5O2/c1-13(2)22-9-7-18-16(24)14(22)10-15(23)19-11-17(4-5-17)12-21-8-3-6-20-21/h3,6,8,13-14H,4-5,7,9-12H2,1-2H3,(H,18,24)(H,19,23)
• InChIKey: LPQLOXRXTYFMJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}acetamide
• 别名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.154776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7765199
• LogD (pH = 7.4): -0.34810683
• Log P: -0.17208004
• 摩尔折射率: 102.0531 cm^3
• 极化性: 35.42494 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.71
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7