N'-cyclopentyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]butanediamide

• ChemBase编号: 775383
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1([nH]nc(c1)CNC(=O)CCC(=O)NC1CCCC1)c1ccccc1
• Canonical SMILES: O=C(CCC(=O)NC1CCCC1)NCc1cc([nH]n1)c1ccccc1
• InChI: InChI=1S/C19H24N4O2/c24-18(10-11-19(25)21-15-8-4-5-9-15)20-13-16-12-17(23-22-16)14-6-2-1-3-7-14/h1-3,6-7,12,15H,4-5,8-11,13H2,(H,20,24)(H,21,25)(H,22,23)
• InChIKey: XYIWZJAUZUSBCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]butanediamide
• IUPAC传统名: N'-cyclopentyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]succinamide
• 别名: N-cyclopentyl-N'-[(5-phenyl-1H-pyrazol-3-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 11.517083
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4669921
• LogD (pH = 7.4): 1.4670084
• Log P: 1.4670413
• 摩尔折射率: 96.1795 cm^3
• 极化性: 38.17683 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 2.14
• LOG S: -3.51
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7