3-[2-(3-methoxyphenyl)ethyl]-1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidine

• ChemBase编号: 433396
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C21H26N4O2/c1-23-11-12-25-20(23)19(14-22-25)21(26)24-10-4-6-17(15-24)9-8-16-5-3-7-18(13-16)27-2/h3,5,7,11-14,17H,4,6,8-10,15H2,1-2H3
• InChIKey: PNEWKQGYGKVKMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methoxyphenyl)ethyl]-1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidine
• IUPAC传统名: 3-[2-(3-methoxyphenyl)ethyl]-1-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}piperidine
• 别名: 7-({3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}carbonyl)-1-methyl-1H-imidazo[1,2-b]pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.463943
• LogD (pH = 7.4): 3.4639432
• Log P: 3.4639432
• 摩尔折射率: 115.8969 cm^3
• 极化性: 39.784977 Å^3
• 极化表面积: 51.77 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: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.89
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5