N-{[1-(ethoxymethyl)cyclobutyl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 636717
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1(n(ncc1)C)C(=O)NCC1(COCC)CCC1
• Canonical SMILES: CCOCC1(CCC1)CNC(=O)c1ccnn1C
• InChI: InChI=1S/C13H21N3O2/c1-3-18-10-13(6-4-7-13)9-14-12(17)11-5-8-15-16(11)2/h5,8H,3-4,6-7,9-10H2,1-2H3,(H,14,17)
• InChIKey: XRIRJJLZCLQXTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-2-methylpyrazole-3-carboxamide
• 别名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.439012
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71771795
• LogD (pH = 7.4): 0.7177332
• Log P: 0.71773344
• 摩尔折射率: 81.0296 cm^3
• 极化性: 26.456148 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 0.07
• LOG S: -2.4
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6