N-(2-methoxyethyl)-3-(1-methyl-1H-pyrazol-5-yl)-N-(naphthalen-1-ylmethyl)propanamide

• ChemBase编号: 358606
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: n1(nccc1CCC(=O)N(Cc1c2c(ccc1)cccc2)CCOC)C
• Canonical SMILES: COCCN(C(=O)CCc1ccnn1C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H25N3O2/c1-23-19(12-13-22-23)10-11-21(25)24(14-15-26-2)16-18-8-5-7-17-6-3-4-9-20(17)18/h3-9,12-13H,10-11,14-16H2,1-2H3
• InChIKey: HJNGUOQIUKGMLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-(1-methyl-1H-pyrazol-5-yl)-N-(naphthalen-1-ylmethyl)propanamide
• IUPAC传统名: N-(2-methoxyethyl)-3-(2-methylpyrazol-3-yl)-N-(naphthalen-1-ylmethyl)propanamide
• 别名: N-(2-methoxyethyl)-3-(1-methyl-1H-pyrazol-5-yl)-N-(1-naphthylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5547812
• LogD (pH = 7.4): 2.554899
• Log P: 2.5549004
• 摩尔折射率: 114.6234 cm^3
• 极化性: 40.800625 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.11
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8