1-ethyl-N-{[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 468535
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(n(ncc1)CC)C(=O)NCC1CCN(CC=C(C)C)CC1
• Canonical SMILES: CCn1nccc1C(=O)NCC1CCN(CC1)CC=C(C)C
• InChI: InChI=1S/C17H28N4O/c1-4-21-16(5-9-19-21)17(22)18-13-15-7-11-20(12-8-15)10-6-14(2)3/h5-6,9,15H,4,7-8,10-13H2,1-3H3,(H,18,22)
• InChIKey: VCMUFEQCZBRHSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]methyl}pyrazole-3-carboxamide
• 别名: 1-ethyl-N-{[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.426039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6202335
• LogD (pH = 7.4): -0.04653896
• Log P: 1.6008843
• 摩尔折射率: 102.9499 cm^3
• 极化性: 34.391144 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.96
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6