1-(methoxymethyl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}cyclobutane-1-carboxamide

• ChemBase编号: 573577
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(C1(COC)CCC1)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: COCC1(CCC1)C(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C18H23N3O2/c1-20(17(22)18(14-23-2)8-4-9-18)13-15-6-3-7-16(12-15)21-11-5-10-19-21/h3,5-7,10-12H,4,8-9,13-14H2,1-2H3
• InChIKey: WNBJBRGSQHVMCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3700328
• LogD (pH = 7.4): 2.3700893
• Log P: 2.37009
• 摩尔折射率: 90.2607 cm^3
• 极化性: 35.1464 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 1.51
• LOG S: -2.77
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6