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

• ChemBase编号: 500168
• 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(C2)C(=O)CCCn1cncc1
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)CCCn1cncc1
• InChI: InChI=1S/C19H20ClN5O/c20-15-5-3-14(4-6-15)19-22-16-7-10-25(12-17(16)23-19)18(26)2-1-9-24-11-8-21-13-24/h3-6,8,11,13H,1-2,7,9-10,12H2,(H,22,23)
• InChIKey: AYJOSZJCJPLBPX-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]-4-(1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-(imidazol-1-yl)butan-1-one
• 别名: 2-(4-chlorophenyl)-5-[4-(1H-imidazol-1-yl)butanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.736891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0017453
• LogD (pH = 7.4): 1.6972811
• Log P: 1.7699966
• 摩尔折射率: 111.3132 cm^3
• 极化性: 39.050446 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.41
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5