N-[3-(cyclopentyloxy)propyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 440144
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: c1(c([nH]nc1C)C)CC(=O)NCCCOC1CCCC1
• Canonical SMILES: O=C(Cc1c(C)n[nH]c1C)NCCCOC1CCCC1
• InChI: InChI=1S/C15H25N3O2/c1-11-14(12(2)18-17-11)10-15(19)16-8-5-9-20-13-6-3-4-7-13/h13H,3-10H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: HCYGGRNFBYAWMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.011718
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0274504
• LogD (pH = 7.4): 1.0304903
• Log P: 1.0305291
• 摩尔折射率: 79.8352 cm^3
• 极化性: 30.254099 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 1.39
• LOG S: -2.42
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7