2-(furan-2-yl)-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}-2-oxoacetamide

• ChemBase编号: 762024
• 分子式: C22H19N3O3
• 平均质量: 373.40456
• 单一同位素质量: 373.14264148
• SMILES: n1(c(c(cn1)C(NC(=O)C(=O)c1occc1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(C(=O)c1ccco1)NC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C22H19N3O3/c1-14(24-22(27)21(26)20-11-6-12-28-20)18-13-23-25(15(18)2)19-10-5-8-16-7-3-4-9-17(16)19/h3-14H,1-2H3,(H,24,27)
• InChIKey: OCNSDDCMDPJKRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}-2-oxoacetamide
• IUPAC传统名: 2-(furan-2-yl)-N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}-2-oxoacetamide
• 别名: 2-(2-furyl)-N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.837517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.383279
• LogD (pH = 7.4): 3.383357
• Log P: 3.3833723
• 摩尔折射率: 106.3585 cm^3
• 极化性: 41.76163 Å^3
• 极化表面积: 77.13 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: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.6
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 5