N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-[(4-phenoxyphenyl)methyl]propanamide

• ChemBase编号: 742958
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1n(cc(c1)CCC(=O)N(Cc1ccc(Oc2ccccc2)cc1)C)C
• Canonical SMILES: O=C(N(Cc1ccc(cc1)Oc1ccccc1)C)CCc1cnn(c1)C
• InChI: InChI=1S/C21H23N3O2/c1-23(21(25)13-10-18-14-22-24(2)16-18)15-17-8-11-20(12-9-17)26-19-6-4-3-5-7-19/h3-9,11-12,14,16H,10,13,15H2,1-2H3
• InChIKey: CPERWPYCULGQIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-[(4-phenoxyphenyl)methyl]propanamide
• IUPAC传统名: N-methyl-3-(1-methylpyrazol-4-yl)-N-[(4-phenoxyphenyl)methyl]propanamide
• 别名: N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-(4-phenoxybenzyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3484893
• LogD (pH = 7.4): 3.3485913
• Log P: 3.3485928
• 摩尔折射率: 113.339 cm^3
• 极化性: 39.23232 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 3.19
• LOG S: -4.47
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7