N-[1-({[(4-fluorophenyl)methyl](methyl)carbamoyl}methyl)-1H-pyrazol-4-yl]-4-oxo-4-phenylbutanamide

• ChemBase编号: 433118
• 分子式: C23H23FN4O3
• 平均质量: 422.4521232
• 单一同位素质量: 422.17541884
• SMILES: n1(ncc(c1)NC(=O)CCC(=O)c1ccccc1)CC(=O)N(Cc1ccc(F)cc1)C
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N(Cc1ccc(cc1)F)C)CCC(=O)c1ccccc1
• InChI: InChI=1S/C23H23FN4O3/c1-27(14-17-7-9-19(24)10-8-17)23(31)16-28-15-20(13-25-28)26-22(30)12-11-21(29)18-5-3-2-4-6-18/h2-10,13,15H,11-12,14,16H2,1H3,(H,26,30)
• InChIKey: LMFDUMWAVQQMQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({[(4-fluorophenyl)methyl](methyl)carbamoyl}methyl)-1H-pyrazol-4-yl]-4-oxo-4-phenylbutanamide
• IUPAC传统名: N-[1-({[(4-fluorophenyl)methyl](methyl)carbamoyl}methyl)pyrazol-4-yl]-4-oxo-4-phenylbutanamide
• 别名: N-(1-{2-[(4-fluorobenzyl)(methyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 11.818238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2034686
• LogD (pH = 7.4): 2.20347
• Log P: 2.203486
• 摩尔折射率: 127.064 cm^3
• 极化性: 43.201553 Å^3
• 极化表面积: 84.3 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: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -5.26
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 9