N-[1-(2-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-oxoethyl)-1H-pyrazol-4-yl]-2-(phenylsulfanyl)acetamide

• ChemBase编号: 487092
• 分子式: C25H28FN5O2S
• 平均质量: 481.5855232
• 单一同位素质量: 481.19477438
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)N1CCN(Cc2cc(F)ccc2)CCC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCCN(CC1)Cc1cccc(c1)F)CSc1ccccc1
• InChI: InChI=1S/C25H28FN5O2S/c26-21-7-4-6-20(14-21)16-29-10-5-11-30(13-12-29)25(33)18-31-17-22(15-27-31)28-24(32)19-34-23-8-2-1-3-9-23/h1-4,6-9,14-15,17H,5,10-13,16,18-19H2,(H,28,32)
• InChIKey: OAKXXTJUOKRIAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-oxoethyl)-1H-pyrazol-4-yl]-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-[1-(2-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-oxoethyl)pyrazol-4-yl]-2-(phenylsulfanyl)acetamide
• 别名: N-(1-{2-[4-(3-fluorobenzyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 11.537825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7501707
• LogD (pH = 7.4): 2.2806113
• Log P: 2.5229216
• 摩尔折射率: 145.6745 cm^3
• 极化性: 50.652767 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 3.56
• LOG S: -4.78
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8