2-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}-N-ethylacetamide

• ChemBase编号: 568838
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: c1([nH]nc(c1)CN1CCN(CC(=O)NCC)CC1)C(C)(C)C
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C16H29N5O/c1-5-17-15(22)12-21-8-6-20(7-9-21)11-13-10-14(19-18-13)16(2,3)4/h10H,5-9,11-12H2,1-4H3,(H,17,22)(H,18,19)
• InChIKey: BAMLXLFUFULWAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}-N-ethylacetamide
• IUPAC传统名: 2-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}-N-ethylacetamide
• 别名: 2-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-piperazinyl}-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 13.900071
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.24141036
• LogD (pH = 7.4): 0.80390346
• Log P: 0.86400014
• 摩尔折射率: 89.9115 cm^3
• 极化性: 34.52573 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.26
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 6