1-(1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidin-4-yl)-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 713422
• 分子式: C22H32N6O2
• 平均质量: 412.52848
• 单一同位素质量: 412.25867429
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C22H32N6O2/c1-24-13-14-28-20(24)19(15-23-28)22(30)26-11-6-18(7-12-26)27-10-4-5-17(16-27)21(29)25-8-2-3-9-25/h13-15,17-18H,2-12,16H2,1H3
• InChIKey: AXODPGPXIZZRGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidin-4-yl)-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-(1-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}piperidin-4-yl)-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[(1-methyl-1H-imidazo[1,2-b]pyrazol-7-yl)carbonyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 极化表面积: 66.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6760082
• LogD (pH = 7.4): -1.32553
• Log P: 0.6853654
• 摩尔折射率: 126.3587 cm^3
• 极化性: 43.782177 Å^3

Provided by Chembridge

• 极化表面积: 66.09 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 0.07
• LOG S: -3.57