3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)propan-1-one

• ChemBase编号: 713258
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: n1(c(nc2c1nccc2)CCC)C1CCN(C(=O)CCn2nc(cc2C)C)CC1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)C(=O)CCn1nc(cc1C)C)nccc2
• InChI: InChI=1S/C22H30N6O/c1-4-6-20-24-19-7-5-11-23-22(19)28(20)18-8-12-26(13-9-18)21(29)10-14-27-17(3)15-16(2)25-27/h5,7,11,15,18H,4,6,8-10,12-14H2,1-3H3
• InChIKey: QEAVXIGBZORTHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-1-(4-{2-propylimidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)propan-1-one
• 别名: 3-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}-2-propyl-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8211923
• LogD (pH = 7.4): 1.8251677
• Log P: 1.8252186
• 摩尔折射率: 123.8947 cm^3
• 极化性: 43.672543 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.72
• LOG S: -5.5
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4