1-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 471248
• 分子式: C25H27FN4O2
• 平均质量: 434.5058832
• 单一同位素质量: 434.21180434
• SMILES: n1(nc(c(c1C)CC(=O)N1CCC(=O)N(Cc2cc(F)ccc2)CC1)C)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CCC1=O)C(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C25H27FN4O2/c1-18-23(19(2)30(27-18)22-9-4-3-5-10-22)16-25(32)28-12-11-24(31)29(14-13-28)17-20-7-6-8-21(26)15-20/h3-10,15H,11-14,16-17H2,1-2H3
• InChIKey: HWCNDICVXSTJML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-4-(3-fluorobenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7183075
• LogD (pH = 7.4): 2.719198
• Log P: 2.7192092
• 摩尔折射率: 122.3437 cm^3
• 极化性: 46.592033 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.7
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5