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

• ChemBase编号: 391732
• 分子式: C22H25FN4OS
• 平均质量: 412.5235032
• 单一同位素质量: 412.17331066
• SMILES: n1(nc(c2c(sc(c2)C)C)c(c1)CN[C@@H]1C(=O)NCCCC1)c1c(F)cccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1NCc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C22H25FN4OS/c1-14-11-17(15(2)29-14)21-16(12-25-19-8-5-6-10-24-22(19)28)13-27(26-21)20-9-4-3-7-18(20)23/h3-4,7,9,11,13,19,25H,5-6,8,10,12H2,1-2H3,(H,24,28)/t19-/m0/s1
• InChIKey: JNQPXCRXNGNCGC-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.595616
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1021974
• LogD (pH = 7.4): 3.8062677
• Log P: 4.8223934
• 摩尔折射率: 114.5575 cm^3
• 极化性: 45.08362 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 4.25
• LOG S: -3.76
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5