3-(azocan-1-yl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]propanamide

• ChemBase编号: 484368
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(n(ncc1)C)C(NC(=O)CCN1CCCCCCC1)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)CCN1CCCCCCC1
• InChI: InChI=1S/C17H30N4O2/c1-20-16(8-10-18-20)15(14-23-2)19-17(22)9-13-21-11-6-4-3-5-7-12-21/h8,10,15H,3-7,9,11-14H2,1-2H3,(H,19,22)
• InChIKey: OKQVAJQHVRLYAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azocan-1-yl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]propanamide
• IUPAC传统名: 3-(azocan-1-yl)-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]propanamide
• 别名: 3-azocan-1-yl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.127859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3165872
• LogD (pH = 7.4): -1.4347407
• Log P: 1.1465282
• 摩尔折射率: 102.9422 cm^3
• 极化性: 35.53622 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.13
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7