1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine

• ChemBase编号: 406080
• 分子式: C25H28N6O
• 平均质量: 428.52942
• 单一同位素质量: 428.23245955
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(n2c(nc3c2nccc3)CCc2ccccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCC(CC1)n1c(CCc2ccccc2)nc2c1nccc2)C
• InChI: InChI=1S/C25H28N6O/c1-18-17-22(29(2)28-18)25(32)30-15-12-20(13-16-30)31-23(11-10-19-7-4-3-5-8-19)27-21-9-6-14-26-24(21)31/h3-9,14,17,20H,10-13,15-16H2,1-2H3
• InChIKey: OGBHRJKTNLKFRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine
• IUPAC传统名: 1-(2,5-dimethylpyrazole-3-carbonyl)-4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidine
• 别名: 3-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-2-(2-phenylethyl)-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): 2.6209207
• LogD (pH = 7.4): 2.622035
• Log P: 2.622049
• 摩尔折射率: 135.1897 cm^3
• 极化性: 47.455006 Å^3
• 极化表面积: 68.84 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: 6
• 质子供体: 0
• Log P: 2.0
• LOG S: -6.66
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5