N-(furan-3-ylmethyl)-N-methyl-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 755063
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: C(=O)(N(Cc1cocc1)C)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)Cn1cccn1)Cc1cocc1
• InChI: InChI=1S/C17H17N3O2/c1-19(11-15-6-9-22-13-15)17(21)16-5-2-4-14(10-16)12-20-8-3-7-18-20/h2-10,13H,11-12H2,1H3
• InChIKey: AVONGNPKKXVDGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N-methyl-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-(furan-3-ylmethyl)-N-methyl-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-(3-furylmethyl)-N-methyl-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2881668
• LogD (pH = 7.4): 2.2882886
• Log P: 2.28829
• 摩尔折射率: 95.5718 cm^3
• 极化性: 31.460989 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.15
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5