N-cyclooctyl-3-{methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}propanamide

• ChemBase编号: 479366
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: n1c(cc([nH]1)C)CN(CCC(=O)NC1CCCCCCC1)C
• Canonical SMILES: CN(Cc1cc([nH]n1)C)CCC(=O)NC1CCCCCCC1
• InChI: InChI=1S/C17H30N4O/c1-14-12-16(20-19-14)13-21(2)11-10-17(22)18-15-8-6-4-3-5-7-9-15/h12,15H,3-11,13H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: WAYUEYYUGWHZPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-3-{methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}propanamide
• IUPAC传统名: N-cyclooctyl-3-{methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}propanamide
• 别名: N-cyclooctyl-3-{methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 14.467389
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4389395
• LogD (pH = 7.4): 2.02612
• Log P: 2.319997
• 摩尔折射率: 90.6347 cm^3
• 极化性: 34.841663 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.94
• LOG S: -3.95
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6