1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-methyl-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 518627
• 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(C(=O)C(Cn1ncnc1)C)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)C(Cn1cncn1)C
• InChI: InChI=1S/C19H22N6O2/c1-13(9-25-12-20-11-21-25)19(26)24-7-6-16-17(10-24)23-18(22-16)14-4-3-5-15(8-14)27-2/h3-5,8,11-13H,6-7,9-10H2,1-2H3,(H,22,23)
• InChIKey: VMPNDSXBWWDMQM-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]-2-methyl-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 2-(3-methoxyphenyl)-5-[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.679173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6821438
• LogD (pH = 7.4): 0.89513344
• Log P: 0.89874023
• 摩尔折射率: 123.0171 cm^3
• 极化性: 38.820217 Å^3
• 极化表面积: 88.93 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: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.74
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 5