4-[5-(3-phenylpropanamido)-1H-pyrazol-1-yl]-N-(prop-2-en-1-yl)piperidine-1-carboxamide

• ChemBase编号: 463820
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(n(ncc1)C1CCN(C(=O)NCC=C)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: C=CCNC(=O)N1CCC(CC1)n1nccc1NC(=O)CCc1ccccc1
• InChI: InChI=1S/C21H27N5O2/c1-2-13-22-21(28)25-15-11-18(12-16-25)26-19(10-14-23-26)24-20(27)9-8-17-6-4-3-5-7-17/h2-7,10,14,18H,1,8-9,11-13,15-16H2,(H,22,28)(H,24,27)
• InChIKey: VJLUMVANDHQGKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-phenylpropanamido)-1H-pyrazol-1-yl]-N-(prop-2-en-1-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-[5-(3-phenylpropanamido)pyrazol-1-yl]-N-(prop-2-en-1-yl)piperidine-1-carboxamide
• 别名: N-allyl-4-{5-[(3-phenylpropanoyl)amino]-1H-pyrazol-1-yl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.493268
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8820218
• LogD (pH = 7.4): 1.8820953
• Log P: 1.8820965
• 摩尔折射率: 120.859 cm^3
• 极化性: 41.40419 Å^3
• 极化表面积: 79.26 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: 1.85
• LOG S: -6.39
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7