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

• ChemBase编号: 527923
• 分子式: C26H29FN4O3
• 平均质量: 464.5318632
• 单一同位素质量: 464.22236903
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cc(F)ccc2)CCc2ccccc2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CC(OCc2cccc(c2)F)CN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C26H29FN4O3/c1-2-31-15-22(14-28-31)26(33)30-17-24(34-19-21-9-6-10-23(27)13-21)16-29(25(32)18-30)12-11-20-7-4-3-5-8-20/h3-10,13-15,24H,2,11-12,16-19H2,1H3
• InChIKey: DQNDIGHISPFUNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.432604
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8958623
• LogD (pH = 7.4): 2.895875
• Log P: 2.895875
• 摩尔折射率: 139.2233 cm^3
• 极化性: 48.34573 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.73
• LOG S: -4.5
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7