N-ethyl-4-[2-(1H-pyrazol-1-yl)butanamido]piperidine-1-carboxamide

• ChemBase编号: 368625
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: C(=O)(C(n1nccc1)CC)NC1CCN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NC(=O)C(n1cccn1)CC
• InChI: InChI=1S/C15H25N5O2/c1-3-13(20-9-5-8-17-20)14(21)18-12-6-10-19(11-7-12)15(22)16-4-2/h5,8-9,12-13H,3-4,6-7,10-11H2,1-2H3,(H,16,22)(H,18,21)
• InChIKey: OERMYDLSHXEWSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-[2-(1H-pyrazol-1-yl)butanamido]piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-[2-(pyrazol-1-yl)butanamido]piperidine-1-carboxamide
• 别名: N-ethyl-4-{[2-(1H-pyrazol-1-yl)butanoyl]amino}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.839561
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.1123564
• LogD (pH = 7.4): -0.11225311
• Log P: -0.11225178
• 摩尔折射率: 94.8271 cm^3
• 极化性: 32.093857 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 0.52
• LOG S: -1.89
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5