4-(4-fluorophenyl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-4-oxobutanamide

• ChemBase编号: 314202
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: n1(c(c(cn1)C(NC(=O)CCC(=O)c1ccc(cc1)F)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H21FN4O2/c1-14(18-13-24-26(15(18)2)20-5-3-4-12-23-20)25-21(28)11-10-19(27)16-6-8-17(22)9-7-16/h3-9,12-14H,10-11H2,1-2H3,(H,25,28)
• InChIKey: KFBOXNOZXATWAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-4-oxobutanamide
• IUPAC传统名: 4-(4-fluorophenyl)-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-4-oxobutanamide
• 别名: 4-(4-fluorophenyl)-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.339956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7182777
• LogD (pH = 7.4): 2.7184029
• Log P: 2.7184045
• 摩尔折射率: 104.9888 cm^3
• 极化性: 39.178207 Å^3
• 极化表面积: 76.88 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: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.15
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 7