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

• ChemBase编号: 368302
• 分子式: C21H23FN4OS
• 平均质量: 398.4969232
• 单一同位素质量: 398.1576606
• SMILES: n1(nc(c(c1)CN1CCC(=O)NCC1)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: O=C1NCCN(CC1)Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C21H23FN4OS/c1-14-11-17(15(2)28-14)21-16(12-25-9-7-20(27)23-8-10-25)13-26(24-21)19-6-4-3-5-18(19)22/h3-6,11,13H,7-10,12H2,1-2H3,(H,23,27)
• InChIKey: RKVZJSYDQVYZIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.778366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9376503
• LogD (pH = 7.4): 3.6670032
• Log P: 4.2086067
• 摩尔折射率: 110.6953 cm^3
• 极化性: 43.24206 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.88
• LOG S: -3.6
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4