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

• ChemBase编号: 659278
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)C(N1CCOCC1)C)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)C(N1CCOCC1)C
• InChI: InChI=1S/C19H23ClN4O2/c1-13(23-8-10-26-11-9-23)19(25)24-7-6-16-17(12-24)22-18(21-16)14-2-4-15(20)5-3-14/h2-5,13H,6-12H2,1H3,(H,21,22)
• InChIKey: JVOOUIHDVHHNHM-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-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(morpholin-4-yl)propan-1-one
• 别名: 2-(4-chlorophenyl)-5-(2-morpholin-4-ylpropanoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.736874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9840543
• LogD (pH = 7.4): 1.6911166
• Log P: 1.7063042
• 摩尔折射率: 111.5058 cm^3
• 极化性: 39.66018 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.64
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3