3-(azocan-1-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylpropanamide

• ChemBase编号: 472532
• 分子式: C19H34N4O
• 平均质量: 334.49946
• 单一同位素质量: 334.27326173
• SMILES: n1[nH]c(c(c1C)CCCN(C(=O)CCN1CCCCCCC1)C)C
• Canonical SMILES: CN(C(=O)CCN1CCCCCCC1)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H34N4O/c1-16-18(17(2)21-20-16)10-9-12-22(3)19(24)11-15-23-13-7-5-4-6-8-14-23/h4-15H2,1-3H3,(H,20,21)
• InChIKey: PNKLWHICBRBKMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.198533
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0944574
• LogD (pH = 7.4): -0.26878598
• Log P: 2.377897
• 摩尔折射率: 101.1289 cm^3
• 极化性: 38.446793 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.22
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7