3,5-dimethyl-1-(1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidin-3-yl)-1H-pyrazole

• ChemBase编号: 704934
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(c(n2c(n1)cccc2)CN1CC(n2nc(cc2C)C)CC1)C(=O)N1CCCC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1c(nc2n1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H28N6O/c1-16-13-17(2)28(24-16)18-8-12-25(14-18)15-19-21(22(29)26-9-5-6-10-26)23-20-7-3-4-11-27(19)20/h3-4,7,11,13,18H,5-6,8-10,12,14-15H2,1-2H3
• InChIKey: GDSDMUSCDGIOAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidin-3-yl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-(1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidin-3-yl)pyrazole
• 别名: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-(pyrrolidin-1-ylcarbonyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9192442
• LogD (pH = 7.4): 0.7737119
• Log P: 1.2193018
• 摩尔折射率: 125.6976 cm^3
• 极化性: 42.615772 Å^3
• 极化表面积: 58.67 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: 0
• Log P: 0.98
• LOG S: -2.9
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 4