2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase编号: 547096
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1n[nH]c(c1)C)C1CCCC1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C16H25N5O2/c1-11-8-12(20-19-11)10-18-15(22)9-14-16(23)17-6-7-21(14)13-4-2-3-5-13/h8,13-14H,2-7,9-10H2,1H3,(H,17,23)(H,18,22)(H,19,20)
• InChIKey: BGHVHNHPEORKQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.698494
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.059545
• LogD (pH = 7.4): -0.4265997
• Log P: -0.07856075
• 摩尔折射率: 87.4115 cm^3
• 极化性: 33.510284 Å^3
• 极化表面积: 90.12 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: 4
• 质子供体: 3
• Log P: -0.47
• LOG S: -2.44
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5