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

• ChemBase编号: 509721
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1[nH]c(cc1C)CNC(=O)CCC(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(NCc1[nH]nc(c1)C)CCC(=O)NC1CCCCCCC1
• InChI: InChI=1S/C17H28N4O2/c1-13-11-15(21-20-13)12-18-16(22)9-10-17(23)19-14-7-5-3-2-4-6-8-14/h11,14H,2-10,12H2,1H3,(H,18,22)(H,19,23)(H,20,21)
• InChIKey: QVGYMCNCIPMZTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.500794
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2022389
• LogD (pH = 7.4): 1.2034053
• Log P: 1.2034202
• 摩尔折射率: 89.96 cm^3
• 极化性: 34.536335 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.99
• LOG S: -3.23
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6