1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-4-[(4-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 464052
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1CCC(Sc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)SC1CCN(CC1)C(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C19H22N4OS/c1-14-3-5-15(6-4-14)25-16-7-9-22(10-8-16)19(24)17-13-20-23-12-11-21(2)18(17)23/h3-6,11-13,16H,7-10H2,1-2H3
• InChIKey: FIHDOCWYMJHSMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-4-[(4-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 4-[(4-methylphenyl)sulfanyl]-1-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}piperidine
• 别名: 1-methyl-7-({4-[(4-methylphenyl)thio]piperidin-1-yl}carbonyl)-1H-imidazo[1,2-b]pyrazole

理论计算性质

Provided by Chembridge

• LOG S: -3.67
• 极化表面积: 42.54 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 2.21

JChem

• 摩尔折射率: 112.9426 cm^3
• 极化性: 38.466465 Å^3
• 极化表面积: 42.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.127299
• LogD (pH = 7.4): 3.1272993
• Log P: 3.1272993