3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 344722
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N(Cc1ccc(F)cc1)CC=C
• Canonical SMILES: C=CCN(C(=O)CCc1c(C)n[nH]c1C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O/c1-4-11-22(12-15-5-7-16(19)8-6-15)18(23)10-9-17-13(2)20-21-14(17)3/h4-8H,1,9-12H2,2-3H3,(H,20,21)
• InChIKey: NBORAMJWRVNESH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)propanamide
• 别名: N-allyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(4-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.926086
• LogD (pH = 7.4): 2.9294693
• Log P: 2.9295127
• 摩尔折射率: 91.0025 cm^3
• 极化性: 33.762314 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 2.29
• LOG S: -3.45
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 7