2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylacetamide

• ChemBase编号: 502331
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: C1(CC(=O)N(CCCc2c([nH]nc2C)C)C)N(C2CCCC2)CCNC1=O
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1C1CCCC1)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H33N5O2/c1-14-17(15(2)23-22-14)9-6-11-24(3)19(26)13-18-20(27)21-10-12-25(18)16-7-4-5-8-16/h16,18H,4-13H2,1-3H3,(H,21,27)(H,22,23)
• InChIKey: ARMXJKVVVOKZHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylacetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylacetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.177833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1004527
• LogD (pH = 7.4): 0.554083
• Log P: 0.92824346
• 摩尔折射率: 106.7779 cm^3
• 极化性: 40.77921 Å^3
• 极化表面积: 81.33 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: 0.75
• LOG S: -2.58
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7