4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

• ChemBase编号: 572976
• 分子式: C26H29FN4O3
• 平均质量: 464.5318632
• 单一同位素质量: 464.22236903
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(=O)N(CC(C1)OCc1cc(F)ccc1)CCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C26H29FN4O3/c1-19-13-24(29(2)28-19)26(33)31-16-23(34-18-21-9-6-10-22(27)14-21)15-30(25(32)17-31)12-11-20-7-4-3-5-8-20/h3-10,13-14,23H,11-12,15-18H2,1-2H3
• InChIKey: KLWRJUMZQWTQGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2,5-dimethylpyrazole-3-carbonyl)-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• 别名: 4-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-6-[(3-fluorobenzyl)oxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.430878
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.59032
• LogD (pH = 7.4): 2.590437
• Log P: 2.5904384
• 摩尔折射率: 138.9437 cm^3
• 极化性: 48.26921 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 4.47
• LOG S: -5.73
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7