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

• ChemBase编号: 681487
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)C(=O)CCc1n(cnn1)C
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)CCc1nncn1C
• InChI: InChI=1S/C19H22N6O2/c1-24-12-20-23-17(24)7-8-18(26)25-10-9-15-16(11-25)22-19(21-15)13-3-5-14(27-2)6-4-13/h3-6,12H,7-11H2,1-2H3,(H,21,22)
• InChIKey: FFZOIAVTCAGEGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
• 别名: 2-(4-methoxyphenyl)-5-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.804604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2695643
• LogD (pH = 7.4): -0.012521321
• Log P: -0.007900674
• 摩尔折射率: 112.9828 cm^3
• 极化性: 38.746136 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: 0.92
• LOG S: -2.66
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 5