N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 578678
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: n1n(c(c(c1C)CCC(=O)N(Cc1ccc(cc1)CC)CCOC)C)C
• Canonical SMILES: COCCN(C(=O)CCc1c(C)nn(c1C)C)Cc1ccc(cc1)CC
• InChI: InChI=1S/C21H31N3O2/c1-6-18-7-9-19(10-8-18)15-24(13-14-26-5)21(25)12-11-20-16(2)22-23(4)17(20)3/h7-10H,6,11-15H2,1-5H3
• InChIKey: XBELQZDNFIGHKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-(4-ethylbenzyl)-N-(2-methoxyethyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0877311
• LogD (pH = 7.4): 3.0902197
• Log P: 3.0902514
• 摩尔折射率: 117.5251 cm^3
• 极化性: 40.40692 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.18
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 9