1-(methoxymethyl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]cyclobutane-1-carboxamide

• ChemBase编号: 538633
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: C(=O)(C1(COC)CCC1)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: COCC1(CCC1)C(=O)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C14H23N3O2/c1-10(7-12-8-11(2)16-17-12)15-13(18)14(9-19-3)5-4-6-14/h8,10H,4-7,9H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: CPNAHJMDKHZHGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.793697
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8913601
• LogD (pH = 7.4): 0.8926687
• Log P: 0.8926854
• 摩尔折射率: 74.4429 cm^3
• 极化性: 28.49551 Å^3
• 极化表面积: 67.01 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: 0.67
• LOG S: -1.7
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6