3-(azocan-1-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]propanamide

• ChemBase编号: 558720
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: n1[nH]c(c(c1C)CCNC(=O)CCN1CCCCCCC1)C
• Canonical SMILES: O=C(CCN1CCCCCCC1)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H30N4O/c1-14-16(15(2)20-19-14)8-10-18-17(22)9-13-21-11-6-4-3-5-7-12-21/h3-13H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: ZFMNMLBSMFHZTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azocan-1-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]propanamide
• IUPAC传统名: 3-(azocan-1-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]propanamide
• 别名: 3-azocan-1-yl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.121055
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7632403
• LogD (pH = 7.4): -0.94411314
• Log P: 1.7096522
• 摩尔折射率: 91.6312 cm^3
• 极化性: 34.76215 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: 2.26
• LOG S: -3.37
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6