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

• ChemBase编号: 327360
• 分子式: C18H19ClN6O
• 平均质量: 370.83606
• 单一同位素质量: 370.13088694
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C2)C(=O)CCCn1ncnc1
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)CCCn1cncn1
• InChI: InChI=1S/C18H19ClN6O/c19-14-5-3-13(4-6-14)18-22-15-7-9-24(10-16(15)23-18)17(26)2-1-8-25-12-20-11-21-25/h3-6,11-12H,1-2,7-10H2,(H,22,23)
• InChIKey: YVWFIMLGCYADGS-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-1,2,4-triazol-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-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 2-(4-chlorophenyl)-5-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.736886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.170499
• LogD (pH = 7.4): 1.4021107
• Log P: 1.406131
• 摩尔折射率: 121.5392 cm^3
• 极化性: 38.17885 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.86
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5