1-(4-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 372797
• 分子式: C23H27FN4OS
• 平均质量: 426.5500832
• 单一同位素质量: 426.18896072
• SMILES: n1(nc(c(c1)CN1CCN(C(=O)C)CCC1)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: Cc1cc(c(s1)C)c1nn(cc1CN1CCCN(CC1)C(=O)C)c1ccccc1F
• InChI: InChI=1S/C23H27FN4OS/c1-16-13-20(17(2)30-16)23-19(14-26-9-6-10-27(12-11-26)18(3)29)15-28(25-23)22-8-5-4-7-21(22)24/h4-5,7-8,13,15H,6,9-12,14H2,1-3H3
• InChIKey: AOAWTESZEKBTQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2689846
• LogD (pH = 7.4): 3.952674
• Log P: 4.3823757
• 摩尔折射率: 120.3481 cm^3
• 极化性: 46.92553 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.87
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4