N-(4-fluoro-2-methylphenyl)-2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)propanamide

• ChemBase编号: 515879
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1(c(nn(c1)CC=C)C)CNC(C(=O)Nc1c(cc(cc1)F)C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNC(C(=O)Nc1ccc(cc1C)F)C)C
• InChI: InChI=1S/C18H23FN4O/c1-5-8-23-11-15(13(3)22-23)10-20-14(4)18(24)21-17-7-6-16(19)9-12(17)2/h5-7,9,11,14,20H,1,8,10H2,2-4H3,(H,21,24)
• InChIKey: SXJNIOXYWCHDNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-2-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)propanamide
• 别名: 2-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-N-(4-fluoro-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.723497
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7146322
• LogD (pH = 7.4): 2.4228387
• Log P: 2.9592474
• 摩尔折射率: 106.077 cm^3
• 极化性: 35.281597 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 2.14
• LOG S: -3.44
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7