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

• ChemBase编号: 315636
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: n1(c(c(cn1)C(NC(=O)COCCC)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CCCOCC(=O)NC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C21H25N3O2/c1-4-12-26-14-21(25)23-15(2)19-13-22-24(16(19)3)20-11-7-9-17-8-5-6-10-18(17)20/h5-11,13,15H,4,12,14H2,1-3H3,(H,23,25)
• InChIKey: MLWDTPFCISMNCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.870344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3144083
• LogD (pH = 7.4): 3.3144999
• Log P: 3.3145013
• 摩尔折射率: 104.0816 cm^3
• 极化性: 41.498013 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.84
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7