N-{[1-(ethoxymethyl)cyclobutyl]methyl}-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 685080
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NCC1(COCC)CCC1
• Canonical SMILES: CCOCC1(CCC1)CNC(=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C16H27N3O2/c1-5-21-11-16(7-6-8-16)10-17-15(20)9-19-14(4)12(2)13(3)18-19/h5-11H2,1-4H3,(H,17,20)
• InChIKey: HEOFRKQNFGUMSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.499122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4602373
• LogD (pH = 7.4): 1.4624572
• Log P: 1.4624856
• 摩尔折射率: 94.7629 cm^3
• 极化性: 32.01741 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.95
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7