3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one

• ChemBase编号: 613989
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)C(=O)CCc1c([nH]nc1C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H23N5O/c1-13-16(14(2)24-23-13)8-9-19(26)25-11-10-17-18(12-25)22-20(21-17)15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: LPKUYXJHLCYGJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• 别名: 5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.739908
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.535376
• LogD (pH = 7.4): 1.7704532
• Log P: 1.7745211
• 摩尔折射率: 112.4551 cm^3
• 极化性: 38.85572 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.9
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4