N'-cyclooctyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]butanediamide

• ChemBase编号: 669095
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(n(ncc1)C)C(NC(=O)CCC(=O)NC1CCCCCCC1)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)CCC(=O)NC1CCCCCCC1
• InChI: InChI=1S/C19H32N4O2/c1-3-16(17-13-14-20-23(17)2)22-19(25)12-11-18(24)21-15-9-7-5-4-6-8-10-15/h13-16H,3-12H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: FYEARAUOYRTLDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclooctyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]butanediamide
• IUPAC传统名: N'-cyclooctyl-N-[1-(2-methylpyrazol-3-yl)propyl]succinamide
• 别名: N-cyclooctyl-N'-[1-(1-methyl-1H-pyrazol-5-yl)propyl]succinamide

理论计算性质

JChem

• Acid pKa: 13.937213
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.134721
• LogD (pH = 7.4): 2.1348221
• Log P: 2.1348236
• 摩尔折射率: 109.5273 cm^3
• 极化性: 38.21164 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 2.57
• LOG S: -3.94
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7