3-(azocan-1-yl)-N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]propanamide

• ChemBase编号: 406770
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1([nH]nc(c1)CNC(=O)CCN1CCCCCCC1)C(C)(C)C
• Canonical SMILES: O=C(NCc1n[nH]c(c1)C(C)(C)C)CCN1CCCCCCC1
• InChI: InChI=1S/C18H32N4O/c1-18(2,3)16-13-15(20-21-16)14-19-17(23)9-12-22-10-7-5-4-6-8-11-22/h13H,4-12,14H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: FEFJZMNARHRQCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azocan-1-yl)-N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]propanamide
• IUPAC传统名: 3-(azocan-1-yl)-N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]propanamide
• 别名: 3-azocan-1-yl-N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.90675
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8285204
• LogD (pH = 7.4): 0.034065507
• Log P: 2.6365888
• 摩尔折射率: 95.1562 cm^3
• 极化性: 36.682354 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: 3.47
• LOG S: -4.5
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6