2-methyl-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)-3-(1H-pyrazol-1-yl)propanamide

• ChemBase编号: 662782
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: C(=O)(C(Cn1nccc1)C)N(Cc1c(C)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)C(Cn1cccn1)C)Cc1ccccc1C
• InChI: InChI=1S/C18H23N3O/c1-4-11-20(14-17-9-6-5-8-15(17)2)18(22)16(3)13-21-12-7-10-19-21/h4-10,12,16H,1,11,13-14H2,2-3H3
• InChIKey: LOYDAVFWIKDGJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)-3-(1H-pyrazol-1-yl)propanamide
• IUPAC传统名: 2-methyl-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)-3-(pyrazol-1-yl)propanamide
• 别名: N-allyl-2-methyl-N-(2-methylbenzyl)-3-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2685077
• LogD (pH = 7.4): 3.2686403
• Log P: 3.268642
• 摩尔折射率: 100.752 cm^3
• 极化性: 34.199604 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.05
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7