1-[2-(3-methoxyphenyl)-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: 757224
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)C(=O)CCCn1ncnc1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)CCCn1cncn1
• InChI: InChI=1S/C19H22N6O2/c1-27-15-5-2-4-14(10-15)19-22-16-7-9-24(11-17(16)23-19)18(26)6-3-8-25-13-20-12-21-25/h2,4-5,10,12-13H,3,6-9,11H2,1H3,(H,22,23)
• InChIKey: DLEVZFRRTRTBHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenyl)-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-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 2-(3-methoxyphenyl)-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: 11.679176
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42781398
• LogD (pH = 7.4): 0.6408083
• Log P: 0.64441514
• 摩尔折射率: 123.1976 cm^3
• 极化性: 38.820244 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.63
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 6