1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 440540
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)C(n1nccc1)CC)C2
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl)n1cccn1
• InChI: InChI=1S/C19H20ClN5O/c1-2-17(25-10-3-9-21-25)19(26)24-11-8-15-16(12-24)23-18(22-15)13-4-6-14(20)7-5-13/h3-7,9-10,17H,2,8,11-12H2,1H3,(H,22,23)
• InChIKey: PMXOVBVGSQZSMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(pyrazol-1-yl)butan-1-one
• 别名: 2-(4-chlorophenyl)-5-[2-(1H-pyrazol-1-yl)butanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.736871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4227817
• LogD (pH = 7.4): 2.654245
• Log P: 2.6582634
• 摩尔折射率: 121.9286 cm^3
• 极化性: 39.04401 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 2.69
• LOG S: -4.19
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4