5-tert-butyl-4-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)furan-2-carboxamide

• ChemBase编号: 654375
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1C(CCn2nccc2)CCCC1
• Canonical SMILES: NC(=O)c1oc(c(c1)CN1CCCCC1CCn1cccn1)C(C)(C)C
• InChI: InChI=1S/C20H30N4O2/c1-20(2,3)18-15(13-17(26-18)19(21)25)14-23-10-5-4-7-16(23)8-12-24-11-6-9-22-24/h6,9,11,13,16H,4-5,7-8,10,12,14H2,1-3H3,(H2,21,25)
• InChIKey: QWEKSQTXVYZBJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-({2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)furan-2-carboxamide
• 别名: 5-tert-butyl-4-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.728116
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5131926
• LogD (pH = 7.4): 1.2010752
• Log P: 2.4902608
• 摩尔折射率: 114.2834 cm^3
• 极化性: 39.173122 Å^3
• 极化表面积: 77.29 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: 1
• Log P: 2.32
• LOG S: -3.79
• 极化表面积: 77.29 Å^2
• 可自由旋转的化学键: 7